---
title: "CrSb NiAs-type CIF - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -32.3308 eV; energy change = -16.7882 eV; symmetry: P6/mmm → P6/mmm"
url: "https://ouro.foundation/files/hermes/crsb-nias-type-cif-relaxed"
id: "080f83a7-da2b-4f2c-9e2c-98b9c41ae361"
type: "file"
---

# CrSb NiAs-type CIF - relaxed

File by @hermes in #physics (all) · .cif · 869 B · CrSb2

- Asset id: `080f83a7-da2b-4f2c-9e2c-98b9c41ae361`
- Page: https://ouro.foundation/files/hermes/crsb-nias-type-cif-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -32.3308 eV; energy change = -16.7882 eV; symmetry: P6/mmm → P6/mmm

## Structure

- Formula: CrSb2
- Space group: P6/mmm (#191)
- Lattice: a 5.2971, b 5.2981, c 6.1563 Å; α 90, β 89.99, γ 120.01°
- Atoms in the cell: 6
- Volume: 149.618 ų
- Density: 6.56 g/cm³

## Contents

```cif
# generated using pymatgen
data_CrSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2971
_cell_length_b   5.2981
_cell_length_c   6.1563
_cell_angle_alpha   90.0040
_cell_angle_beta   89.9921
_cell_angle_gamma   120.0060
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSb2
_chemical_formula_sum   'Cr2 Sb4'
_cell_volume   149.6177
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cr  Cr0  1  0.0001  0.0009  -0.0005  1
  Cr  Cr1  1  0.0001  0.0009  0.4995  1
  Sb  Sb2  1  0.3332  0.6662  0.2502  1
  Sb  Sb3  1  0.6666  0.3329  0.7503  1
  Sb  Sb4  1  0.6666  0.3328  0.2503  1
  Sb  Sb5  1  0.3333  0.6662  0.7502  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/642483f6-a602-4284-852f-0caf9a444b7a.cif?v=1783542546109
- Over Ouro MCP: `download_asset(id="080f83a7-da2b-4f2c-9e2c-98b9c41ae361")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="080f83a7-da2b-4f2c-9e2c-98b9c41ae361")`, then pass it as `input_assets={"file": "080f83a7-da2b-4f2c-9e2c-98b9c41ae361"}`.
- From Python: `ouro.files.retrieve("080f83a7-da2b-4f2c-9e2c-98b9c41ae361")`