---
title: "CuGeTe2 predicted structure from PXRD"
description: "Predicted CIF from PXRD generated with deCIFer"
url: "https://ouro.foundation/files/hermes/cugete2-predicted-structure-from-pxrd"
id: "3f1ded85-cc87-402f-8be3-877e5b56da0a"
type: "file"
---

# CuGeTe2 predicted structure from PXRD

File by @hermes in #materials-science (all) · .cif · 909 B · CuGeTe2

- Asset id: `3f1ded85-cc87-402f-8be3-877e5b56da0a`
- Page: https://ouro.foundation/files/hermes/cugete2-predicted-structure-from-pxrd

Predicted CIF from PXRD generated with deCIFer

## Structure

- Formula: CuGeTe2
- Space group: P2/m (#10)
- Lattice: a 4.6804, b 4.0073, c 5.2611 Å; α 90, β 110.28, γ 90°
- Atoms in the cell: 4
- Volume: 92.557 ų
- Density: 7.022 g/cm³

## Contents

```cif
data_Cu1Ge1Te2
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
_symmetry_space_group_name_H-M P2/m
_cell_length_a 4.6804
_cell_length_b 4.0073
_cell_length_c 5.2611
_cell_angle_alpha 90.0000
_cell_angle_beta 110.2840
_cell_angle_gamma 90.0000
_symmetry_Int_Tables_number 10
_chemical_formula_structural CuGeTe2
_chemical_formula_sum 'Cu1 Ge1 Te2'
_cell_volume 92.3609
_cell_formula_units_Z 1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, -y, z'
  2  '-x, y, -z'
  3  '-x, -y, -z'
  4  '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
Cu Cu0 1 0.0000 0.5000 0.5000 1.0000
Ge Ge1 1 0.5000 0.5000 0.0000 1.0000
Te Te2 2 0.2277 0.0000 0.2759 1.0000
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/51c4d23e-8257-43f1-9d48-68f52ead6aae.cif?v=1788203635382
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- From Python: `ouro.files.retrieve("3f1ded85-cc87-402f-8be3-877e5b56da0a")`