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U2HBr5

Alexandria ALEX

Alex-ID: agm005996462 · Space group: Cmcm (#63)

Basic Information

Formula
U2HBr5
Alex-ID
agm005996462
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
497.68
ų
Cell a
3.5067
Å
Cell b
7.4966
Å
Cell c
19.4717
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2HBr5
U
4.00 · 25.0%
H
2.00 · 12.5%
Br
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1929
eV/atom
Formation energy
-0.9713
eV/atom
Corrected total energy
-83.9010
eV
Raw total energy
-83.9010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
20.3698
Total magnetisation
12.0005
μB

Additional Information

Prototype ID

AB2C5_869_spg63

Decomposition

UBr3 UHBr2

Computed at

2023-07-10 13:59:52.696130

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: agm005996462).

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 agm005996462
data_agm005996462
_cell_length_a     3.50674
_cell_length_b     7.49657
_cell_length_c     19.47169
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.52619
_cell_volume       497.68495
_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 0.77262 0.54523 0.33167 1.00000
  U2 U 0.77262 0.54523 0.16833 1.00000
  U3 U 0.22738 0.45477 0.66833 1.00000
  U4 U 0.22738 0.45477 0.83167 1.00000
  H1 H 0.76551 0.53103 0.75000 1.00000
  H2 H 0.23449 0.46897 0.25000 1.00000
  Br1 Br 0.87708 0.75417 0.86885 1.00000
  Br2 Br 0.87708 0.75417 0.63115 1.00000
  Br3 Br 0.35612 0.71224 0.43171 1.00000
  Br4 Br 0.35612 0.71224 0.06829 1.00000
  Br5 Br 0.41217 0.82433 0.25000 1.00000
  Br6 Br 0.58783 0.17567 0.75000 1.00000
  Br7 Br 0.64388 0.28776 0.56829 1.00000
  Br8 Br 0.64388 0.28776 0.93171 1.00000
  Br9 Br 0.12292 0.24583 0.13115 1.00000
  Br10 Br 0.12292 0.24583 0.36885 1.00000
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