Merge pull request #22 from Exabyte-io/feature/SOF-7453

Add NbS2 and NbSe2 2D

dist/js/material.d.ts

@@ -1452,6 +1452,76 @@ export declare class MaterialStandata extends Standata {
                 };
                 isNonPeriodic: boolean;
             };
+            "NbSe2-[Niobium_Diselenide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3941].json": {
+                name: string;
+                lattice: {
+                    type: string;
+                    a: number;
+                    b: number;
+                    c: number;
+                    alpha: number;
+                    beta: number;
+                    gamma: number;
+                    units: {
+                        length: string;
+                        angle: string;
+                    };
+                };
+                basis: {
+                    units: string;
+                    elements: {
+                        id: number;
+                        value: string;
+                    }[];
+                    coordinates: {
+                        id: number;
+                        value: number[];
+                    }[];
+                };
+                external: {
+                    id: string;
+                    source: string;
+                    doi: string;
+                    url: string;
+                    origin: boolean;
+                };
+                isNonPeriodic: boolean;
+            };
+            "NbS2-[Niobium_Disulfide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3019].json": {
+                name: string;
+                lattice: {
+                    type: string;
+                    a: number;
+                    b: number;
+                    c: number;
+                    alpha: number;
+                    beta: number;
+                    gamma: number;
+                    units: {
+                        length: string;
+                        angle: string;
+                    };
+                };
+                basis: {
+                    units: string;
+                    elements: {
+                        id: number;
+                        value: string;
+                    }[];
+                    coordinates: {
+                        id: number;
+                        value: number[];
+                    }[];
+                };
+                external: {
+                    id: string;
+                    source: string;
+                    doi: string;
+                    url: string;
+                    origin: boolean;
+                };
+                isNonPeriodic: boolean;
+            };
         };
     };
 }

materials/NbS2-[Niobium_Disulfide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3019].json

@@ -0,0 +1 @@
+{"name": "NbS2, Niobium Disulfide, HEX (P-6m2) 2D (Monolayer), 2dm-3019", "lattice": {"type": "HEX", "a": 3.36526, "b": 3.36526, "c": 23.132218, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "units": {"length": "angstrom", "angle": "degree"}}, "basis": {"units": "crystal", "elements": [{"id": 0, "value": "Nb"}, {"id": 1, "value": "S"}, {"id": 2, "value": "S"}], "coordinates": [{"id": 0, "value": [0.0, 0.0, 0.5]}, {"id": 1, "value": [0.666667, 0.333333, 0.432203]}, {"id": 2, "value": [0.666667, 0.333333, 0.567797]}]}, "external": {"id": "2dm-3019", "source": "2dmatpedia", "doi": "10.1038/s41597-019-0097-3", "url": "http://www.2dmatpedia.org/twodmaterials/doc/2dm-3019", "origin": true}, "isNonPeriodic": false}

materials/NbSe2-[Niobium_Diselenide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3941].json

@@ -0,0 +1 @@
+{"name": "NbSe2, Niobium Diselenide, HEX (P-6m2) 2D (Monolayer), 2dm-3941", "lattice": {"type": "HEX", "a": 3.491454, "b": 3.491454, "c": 23.369992, "alpha": 90.0, "beta": 90.0, "gamma": 60.0, "units": {"length": "angstrom", "angle": "degree"}}, "basis": {"units": "crystal", "elements": [{"id": 0, "value": "Nb"}, {"id": 1, "value": "Se"}, {"id": 2, "value": "Se"}], "coordinates": [{"id": 0, "value": [0.333333, 0.333333, 0.500026]}, {"id": 1, "value": [0.666667, 0.666667, 0.572088]}, {"id": 2, "value": [0.666667, 0.666667, 0.427886]}]}, "external": {"id": "2dm-3941", "source": "2dmatpedia", "doi": "10.1038/s41597-019-0097-3", "url": "http://www.2dmatpedia.org/twodmaterials/doc/2dm-3941", "origin": true}, "isNonPeriodic": false}

materials/categories.yml

@@ -313,3 +313,15 @@ entities:
       - semiconductor
       - non-magnetic
       - oxide
+  - filename: NbSe2-[Niobium_Diselenide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3941].json
+    categories:
+      - 2D
+      - layer
+      - semiconductor
+      - ferromagnetic
+  - filename: NbS2-[Niobium_Disulfide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3019].json
+    categories:
+      - 2D
+      - layer
+      - semiconductor
+      - ferromagnetic

materials/sources/2dm-3019.poscar

@@ -0,0 +1,11 @@
+Nb1 S2
+1.0
+3.365260 0.000000 0.000000
+-1.682629 2.914401 0.000000
+0.000000 0.000000 23.132218
+Nb S
+1 2
+direct
+0.000000 0.000000 0.500000 Nb
+0.666667 0.333333 0.432203 S
+0.666667 0.333333 0.567797 S

materials/sources/2dm-3941.poscar

@@ -0,0 +1,11 @@
+Nb1 Se2
+1.0
+3.491454 0.000000 0.000000
+1.745727 3.023688 0.000000
+0.000000 0.000000 23.369992
+Nb Se
+1 2
+direct
+0.333333 0.333333 0.500026 Nb
+0.666667 0.666667 0.572088 Se
+0.666667 0.666667 0.427886 Se

materials/sources/manifest.yml

@@ -449,3 +449,25 @@ sources:
     source: Materials Project
     doi: 10.17188/1196204
     url: https://next-gen.materialsproject.org/materials/mp-2097
+
+  - filename: 2dm-3941.poscar
+    common_name: Niobium Diselenide
+    lattice_type: HEX
+    space_group: P-6m2
+    dimensionality: 2D
+    form_factor: Monolayer
+    source_id: 2dm-3941
+    source: 2dmatpedia
+    doi: 10.1038/s41597-019-0097-3
+    url: http://www.2dmatpedia.org/twodmaterials/doc/2dm-3941
+
+  - filename: 2dm-3019.poscar
+    common_name: Niobium Disulfide
+    lattice_type: HEX
+    space_group: P-6m2
+    dimensionality: 2D
+    form_factor: Monolayer
+    source_id: 2dm-3019
+    source: 2dmatpedia
+    doi: 10.1038/s41597-019-0097-3
+    url: http://www.2dmatpedia.org/twodmaterials/doc/2dm-3019