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Li4AuS4

Alexandria ALEX

Alex-ID: agm005254765 · Space group: I4_1/amd (#141)

Basic Information

Formula
Li4AuS4
Alex-ID
agm005254765
Elements
3
Sites
18
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
329.70
ų
Cell a
8.2038
Å
Cell b
8.2038
Å
Cell c
8.2038
Å
α angle
128.40
°
β angle
128.40
°
γ angle
75.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4AuS4
Li
8.00 · 44.4%
Au
2.00 · 11.1%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.3311
eV/atom
Formation energy
-0.8597
eV/atom
Corrected total energy
-70.3599
eV
Raw total energy
-65.0522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_256_spg141

Decomposition

Li3AuS2 Li2S LiS13

Computed at

2023-05-07 14:23:18.074060

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254765).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005254765
data_agm005254765
_cell_length_a     8.20377
_cell_length_b     8.20377
_cell_length_c     8.20377
_cell_angle_alpha  128.40200
_cell_angle_beta   128.40200
_cell_angle_gamma  75.97470
_cell_volume       329.69752
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.47454 0.21249 0.73795 1.00000
  Li2 Li 0.47454 0.73659 0.26205 1.00000
  Li3 Li 0.78751 0.52546 0.26205 1.00000
  Li4 Li 0.27546 0.03751 0.76205 1.00000
  Li5 Li 0.26341 0.52546 0.73795 1.00000
  Li6 Li 0.27546 0.51341 0.23795 1.00000
  Li7 Li 0.96249 0.72454 0.23795 1.00000
  Li8 Li 0.48659 0.72454 0.76205 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  S1 S 0.16212 0.34864 0.81349 1.00000
  S2 S 0.53515 0.34864 0.18651 1.00000
  S3 S 0.65136 0.83788 0.18651 1.00000
  S4 S 0.58788 0.90136 0.68651 1.00000
  S5 S 0.65136 0.46485 0.81349 1.00000
  S6 S 0.21485 0.90136 0.31349 1.00000
  S7 S 0.09864 0.41212 0.31349 1.00000
  S8 S 0.09864 0.78515 0.68651 1.00000
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