Navigation

HEAS Data Platform · Materials Science Database

U4GaS8

Alexandria ALEX

Alex-ID: agm097991709 · Space group: P3m1 (#156)

Basic Information

Formula
U4GaS8
Alex-ID
agm097991709
Elements
3
Sites
13
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
361.53
ų
Cell a
6.4828
Å
Cell b
8.0237
Å
Cell c
8.0254
Å
α angle
60.00
°
β angle
90.03
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4GaS8
U
4.00 · 30.8%
Ga
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-1.6371
eV/atom
Corrected total energy
-102.4844
eV
Raw total energy
-97.1767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
16.2736
Total magnetisation
9.0003
μB

Additional Information

Prototype ID

AB4C8_344_spg12

Decomposition

US2 GaS U2S3

Computed at

2025-06-22 15:46:34

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: agm097991709).

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 agm097991709
data_agm097991709
_cell_length_a     6.48281
_cell_length_b     8.02373
_cell_length_c     8.02537
_cell_angle_alpha  60.00125
_cell_angle_beta   90.03341
_cell_angle_gamma  89.97650
_cell_volume       361.52694
_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
  U1 U 0.95251 0.00002 0.99993 1.00000
  U2 U 0.01457 0.99760 0.50120 1.00000
  U3 U 0.01428 0.50134 0.99729 1.00000
  U4 U 0.01437 0.50127 0.50122 1.00000
  Ga1 Ga 0.46814 0.99939 0.00092 1.00000
  S1 S 0.21697 0.15622 0.68754 1.00000
  S2 S 0.21707 0.15629 0.15643 1.00000
  S3 S 0.22987 0.66652 0.66678 1.00000
  S4 S 0.21710 0.68703 0.15651 1.00000
  S5 S 0.78328 0.35482 0.82236 1.00000
  S6 S 0.80503 0.33358 0.33298 1.00000
  S7 S 0.78335 0.82302 0.82223 1.00000
  S8 S 0.78345 0.82291 0.35460 1.00000
Get direct link