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Ba3US7

Alexandria ALEX

Alex-ID: agm005960480 · Space group: Cm (#8)

Basic Information

Formula
Ba3US7
Alex-ID
agm005960480
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
343.66
ų
Cell a
7.7651
Å
Cell b
7.7651
Å
Cell c
7.7750
Å
α angle
118.35
°
β angle
118.35
°
γ angle
91.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3US7
Ba
3.00 · 27.3%
U
1.00 · 9.1%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
-1.8897
eV/atom
Corrected total energy
-66.7352
eV
Raw total energy
-62.0910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
7.3416
Total magnetisation
1.6538
μB

Additional Information

Prototype ID

AB3C7_7_spg8

Decomposition

BaS5 US3 Ba3US6

Computed at

2023-08-12 21:44:27.187948

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: agm005960480).

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 agm005960480
data_agm005960480
_cell_length_a     7.76512
_cell_length_b     7.76512
_cell_length_c     7.77498
_cell_angle_alpha  118.35154
_cell_angle_beta   118.35154
_cell_angle_gamma  91.39860
_cell_volume       343.66400
_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 0.23477 0.78575 0.52175 1.00000
  Ba2 Ba 0.51108 0.51108 0.07944 1.00000
  Ba3 Ba 0.78575 0.23477 0.52175 1.00000
  U1 U 0.94102 0.94102 0.94801 1.00000
  S1 S 0.13104 0.13104 0.84999 1.00000
  S2 S 0.15926 0.66722 0.83696 1.00000
  S3 S 0.32888 0.89916 0.21113 1.00000
  S4 S 0.66722 0.15926 0.83696 1.00000
  S5 S 0.62328 0.62328 0.55812 1.00000
  S6 S 0.89916 0.32888 0.21113 1.00000
  S7 S 0.84354 0.84354 0.17474 1.00000
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