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BaUBr5

Alexandria ALEX

Alex-ID: agm005753303 · Space group: C2/c (#15)

Basic Information

Formula
BaUBr5
Alex-ID
agm005753303
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
627.21
ų
Cell a
8.0570
Å
Cell b
8.0570
Å
Cell c
11.2502
Å
α angle
70.32
°
β angle
70.32
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaUBr5
Ba
2.00 · 14.3%
U
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-1.6161
eV/atom
Corrected total energy
-65.7764
eV
Raw total energy
-65.7764
eV

Electronic Structure

Indirect band gap
0.4772
eV
Direct band gap
0.4786
eV
DOS at Fermi level
0.6293
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC5_429_spg15

Decomposition

UBr3 BaBr2

Computed at

2023-07-17 10:42:04.300154

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: agm005753303).

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 agm005753303
data_agm005753303
_cell_length_a     8.05704
_cell_length_b     8.05705
_cell_length_c     11.25018
_cell_angle_alpha  70.31854
_cell_angle_beta   70.31855
_cell_angle_gamma  70.51688
_cell_volume       627.20757
_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 0.54865 0.45135 0.75000 1.00000
  Ba2 Ba 0.45135 0.54865 0.25000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.29288 0.17332 0.87222 1.00000
  Br2 Br 0.34718 0.73373 0.51672 1.00000
  Br3 Br 0.17332 0.29288 0.37222 1.00000
  Br4 Br 0.91113 0.08887 0.75000 1.00000
  Br5 Br 0.26627 0.65282 0.98328 1.00000
  Br6 Br 0.73373 0.34718 0.01672 1.00000
  Br7 Br 0.08887 0.91113 0.25000 1.00000
  Br8 Br 0.82668 0.70712 0.62778 1.00000
  Br9 Br 0.65282 0.26627 0.48328 1.00000
  Br10 Br 0.70712 0.82668 0.12778 1.00000
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