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Ba5US8

Alexandria ALEX

Alex-ID: agm003681997 · Space group: I-4 (#82)

Basic Information

Formula
Ba5US8
Alex-ID
agm003681997
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
394.55
ų
Cell a
8.0033
Å
Cell b
8.0033
Å
Cell c
8.0033
Å
α angle
109.92
°
β angle
108.57
°
γ angle
109.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5US8
Ba
5.00 · 35.7%
U
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1482
eV/atom
Formation energy
-2.1022
eV/atom
Corrected total energy
-83.3527
eV
Raw total energy
-78.0450
eV

Electronic Structure

Indirect band gap
0.2491
eV
Direct band gap
0.2491
eV
DOS at Fermi level
1.9200
Total magnetisation
0.0398
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Ba3US6 BaS

Computed at

2022-04-11 03:27:20.652858

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: agm003681997).

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 agm003681997
data_agm003681997
_cell_length_a     8.00326
_cell_length_b     8.00326
_cell_length_c     8.00326
_cell_angle_alpha  109.92213
_cell_angle_beta   108.57313
_cell_angle_gamma  109.92213
_cell_volume       394.54761
_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
  Ba1 Ba 0.99558 0.38287 0.12978 1.00000
  Ba2 Ba 0.87022 0.86580 0.25309 1.00000
  Ba3 Ba 0.74691 0.61713 0.61271 1.00000
  Ba4 Ba 0.50000 0.00000 0.50000 1.00000
  Ba5 Ba 0.38729 0.13420 0.00442 1.00000
  U1 U 0.25000 0.50000 0.75000 1.00000
  S1 S 0.14007 0.70916 0.97588 1.00000
  S2 S 0.02412 0.16419 0.73328 1.00000
  S3 S 0.79764 0.25716 0.39075 1.00000
  S4 S 0.60925 0.40689 0.86641 1.00000
  S5 S 0.45951 0.59311 0.20236 1.00000
  S6 S 0.56910 0.83581 0.85993 1.00000
  S7 S 0.26672 0.29084 0.43090 1.00000
  S8 S 0.13359 0.74284 0.54049 1.00000
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