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U8Ga6S

Alexandria ALEX

Alex-ID: agm072764313 · Space group: R-3 (#148)

Basic Information

Formula
U8Ga6S
Alex-ID
agm072764313
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
300.24
ų
Cell a
7.0924
Å
Cell b
7.0924
Å
Cell c
7.0924
Å
α angle
69.07
°
β angle
69.07
°
γ angle
69.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U8Ga6S
U
8.00 · 53.3%
Ga
6.00 · 40.0%
S
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1599
eV/atom
Formation energy
-0.2394
eV/atom
Corrected total energy
-116.2000
eV
Raw total energy
-115.5365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
30.5030
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

UGa U2S

Computed at

2024-10-11 19:45:14.428167

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: agm072764313).

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 agm072764313
data_agm072764313
_cell_length_a     7.09240
_cell_length_b     7.09240
_cell_length_c     7.09240
_cell_angle_alpha  69.06592
_cell_angle_beta   69.06592
_cell_angle_gamma  69.06592
_cell_volume       300.24260
_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 0.26227 0.26227 0.26227 1.00000
  U2 U 0.73773 0.73773 0.73773 1.00000
  U3 U 0.87763 0.01634 0.40401 1.00000
  U4 U 0.40401 0.87763 0.01634 1.00000
  U5 U 0.01634 0.40401 0.87763 1.00000
  U6 U 0.12237 0.98366 0.59599 1.00000
  U7 U 0.59599 0.12237 0.98366 1.00000
  U8 U 0.98366 0.59599 0.12237 1.00000
  Ga1 Ga 0.21249 0.61559 0.43006 1.00000
  Ga2 Ga 0.43006 0.21249 0.61559 1.00000
  Ga3 Ga 0.61559 0.43006 0.21249 1.00000
  Ga4 Ga 0.78751 0.38441 0.56994 1.00000
  Ga5 Ga 0.56994 0.78751 0.38441 1.00000
  Ga6 Ga 0.38441 0.56994 0.78751 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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