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BaUS3

Alexandria ALEX

Alex-ID: agm005268441 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
BaUS3
Alex-ID
agm005268441
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
565.22
ų
Cell a
7.2604
Å
Cell b
7.4893
Å
Cell c
10.3947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaUS3
Ba
4.00 · 20.0%
U
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-2.1153
eV/atom
Corrected total energy
-144.6798
eV
Raw total energy
-136.7182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
27.0087
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3_6984_spg63

Decomposition

Ba5(US4)3 U2S3

Computed at

2023-05-08 14:20:33.908348

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: agm005268441).

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 agm005268441
data_agm005268441
_cell_length_a     7.26043
_cell_length_b     7.48933
_cell_length_c     10.39470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       565.22010
_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 0.98505 0.05649 0.25000 1.00000
  Ba2 Ba 0.48505 0.44351 0.75000 1.00000
  Ba3 Ba 0.51495 0.55649 0.25000 1.00000
  Ba4 Ba 0.01495 0.94351 0.75000 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.00000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  U4 U 0.50000 0.00000 0.50000 1.00000
  S1 S 0.70654 0.29259 0.45615 1.00000
  S2 S 0.20654 0.20741 0.54385 1.00000
  S3 S 0.79346 0.79259 0.04385 1.00000
  S4 S 0.29346 0.70741 0.95615 1.00000
  S5 S 0.29346 0.70741 0.54385 1.00000
  S6 S 0.79346 0.79259 0.45615 1.00000
  S7 S 0.20654 0.20741 0.95615 1.00000
  S8 S 0.70654 0.29259 0.04385 1.00000
  S9 S 0.08230 0.47939 0.25000 1.00000
  S10 S 0.58230 0.02061 0.75000 1.00000
  S11 S 0.41770 0.97939 0.25000 1.00000
  S12 S 0.91770 0.52061 0.75000 1.00000
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