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UBi3Br5

Alexandria ALEX

Alex-ID: agm072240685 · Space group: P1 (#1)

Basic Information

Formula
UBi3Br5
Alex-ID
agm072240685
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
388.24
ų
Cell a
4.1960
Å
Cell b
7.9763
Å
Cell c
12.3963
Å
α angle
100.06
°
β angle
89.55
°
γ angle
107.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UBi3Br5
U
1.00 · 11.1%
Bi
3.00 · 33.3%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-0.7565
eV/atom
Corrected total energy
-38.1037
eV
Raw total energy
-38.1037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
4.8619
Total magnetisation
2.1758
μB

Additional Information

Prototype ID

AB3C5_1483_spg8

Decomposition

BiBr3 UBr4 Bi

Computed at

2024-09-26 04:06:19.625690

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: agm072240685).

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 agm072240685
data_agm072240685
_cell_length_a     4.19599
_cell_length_b     7.97630
_cell_length_c     12.39631
_cell_angle_alpha  100.06304
_cell_angle_beta   89.55253
_cell_angle_gamma  107.91175
_cell_volume       388.23660
_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 0.99567 0.01539 0.00049 1.00000
  Bi1 Bi 0.80278 0.55866 0.35691 1.00000
  Bi2 Bi 0.70526 0.44977 0.57299 1.00000
  Bi3 Bi 0.42190 0.76111 0.51709 1.00000
  Br1 Br 0.08452 0.14582 0.54709 1.00000
  Br2 Br 0.80587 0.67717 0.88896 1.00000
  Br3 Br 0.18995 0.35714 0.11317 1.00000
  Br4 Br 0.55143 0.10652 0.86205 1.00000
  Br5 Br 0.44261 0.92842 0.14124 1.00000
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