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AuSeS4

Alexandria ALEX

Alex-ID: agm005752212 · Space group: P-1 (#2)

Basic Information

Formula
AuSeS4
Alex-ID
agm005752212
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
322.12
ų
Cell a
5.4641
Å
Cell b
12.9144
Å
Cell c
10.1471
Å
α angle
53.84
°
β angle
58.47
°
γ angle
33.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuSeS4
Au
2.00 · 16.7%
Se
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1518
eV/atom
Formation energy
-0.3033
eV/atom
Corrected total energy
-50.1948
eV
Raw total energy
-44.8871
eV

Electronic Structure

Indirect band gap
0.1967
eV
Direct band gap
0.4142
eV
DOS at Fermi level
1.2142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3560_spg2

Decomposition

AuSe SeS7 AuS

Computed at

2023-07-31 11:44:48.785468

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: agm005752212).

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 agm005752212
data_agm005752212
_cell_length_a     5.46415
_cell_length_b     12.91436
_cell_length_c     10.14707
_cell_angle_alpha  53.84274
_cell_angle_beta   58.46801
_cell_angle_gamma  33.96846
_cell_volume       322.12174
_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
  Au1 Au 0.71444 0.36262 0.26222 1.00000
  Au2 Au 0.28556 0.63738 0.73778 1.00000
  Se1 Se 0.28369 0.13249 0.74971 1.00000
  Se2 Se 0.71631 0.86751 0.25029 1.00000
  S1 S 0.85556 0.26120 0.97319 1.00000
  S2 S 0.77383 0.78465 0.94635 1.00000
  S3 S 0.71074 0.97261 0.52125 1.00000
  S4 S 0.28926 0.02739 0.47875 1.00000
  S5 S 0.17713 0.52096 0.46439 1.00000
  S6 S 0.22617 0.21535 0.05365 1.00000
  S7 S 0.82287 0.47904 0.53561 1.00000
  S8 S 0.14444 0.73880 0.02681 1.00000
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