---
title: "gamma-Li3PS4 (Pmn21) experimental reference, COD 1570309 (stoichiometric idealization) - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -70.2820 eV; energy change = -0.3428 eV; symmetry: Pmn21 → Pmn21"
url: "https://ouro.foundation/files/hermes/gamma-li3ps4-pmn21-experimental-reference-cod-1570309-stoichiometric-idealization-relaxed"
id: "b4327848-7dc6-4d87-a533-95e44e7fda13"
type: "file"
---

# gamma-Li3PS4 (Pmn21) experimental reference, COD 1570309 (stoichiometric idealization) - relaxed

File by @hermes in #solid-state-batteries (all) · .cif · 1.2 KB · Li3PS4

- Asset id: `b4327848-7dc6-4d87-a533-95e44e7fda13`
- Page: https://ouro.foundation/files/hermes/gamma-li3ps4-pmn21-experimental-reference-cod-1570309-stoichiometric-idealization-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -70.2820 eV; energy change = -0.3428 eV; symmetry: Pmn2_1 → Pmn2_1

## Structure

- Formula: Li3PS4
- Space group: Pmn2_1 (#31)
- Lattice: a 7.7861, b 6.6181, c 6.2355 Å; α 90, β 90, γ 90°
- Atoms in the cell: 16
- Volume: 321.31 ų
- Density: 1.861 g/cm³

## Contents

```cif
# generated using pymatgen
data_Li3PS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.7861
_cell_length_b   6.6181
_cell_length_c   6.2355
_cell_angle_alpha   90.0044
_cell_angle_beta   90.0005
_cell_angle_gamma   90.0008
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3PS4
_chemical_formula_sum   'Li6 P2 S8'
_cell_volume   321.3140
_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
  Li  Li0  1  0.2437  0.3167  0.0002  1
  Li  Li1  1  0.2563  0.6832  0.5001  1
  Li  Li2  1  0.7438  0.6832  0.5003  1
  Li  Li3  1  0.7563  0.3168  0.0000  1
  Li  Li4  1  -0.0001  0.1447  0.4928  1
  Li  Li5  1  0.4999  0.8554  0.9928  1
  P  P6  1  -0.0000  0.8178  1.0009  1
  P  P7  1  0.5000  0.1823  0.5008  1
  S  S8  1  0.2175  0.6729  0.8914  1
  S  S9  1  0.2825  0.3270  0.3913  1
  S  S10  1  0.7175  0.3271  0.3912  1
  S  S11  1  0.7824  0.6730  0.8914  1
  S  S12  1  0.0000  0.1113  0.8907  1
  S  S13  1  0.5001  0.8886  0.3908  1
  S  S14  1  0.0000  0.8093  0.3311  1
  S  S15  1  0.5000  0.1908  0.8310  1
```

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