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UBrCl4

Alexandria ALEX

Alex-ID: agm005773852 · Space group: Pnnm (#58)

Basic Information

Formula
UBrCl4
Alex-ID
agm005773852
Elements
3
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
530.69
ų
Cell a
12.5199
Å
Cell b
13.7661
Å
Cell c
7.4486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
24.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UBrCl4
U
2.00 · 16.7%
Br
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-1.9065
eV/atom
Corrected total energy
-58.8310
eV
Raw total energy
-58.8310
eV

Electronic Structure

Indirect band gap
0.4367
eV
Direct band gap
0.4436
eV
DOS at Fermi level
2.0395
Total magnetisation
2.0015
μB

Additional Information

Prototype ID

ABC4_2766_spg14

Decomposition

UBr4Cl UCl5

Computed at

2023-07-28 01:09:56.179823

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: agm005773852).

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 agm005773852
data_agm005773852
_cell_length_a     12.51987
_cell_length_b     13.76612
_cell_length_c     7.44859
_cell_angle_alpha  90.00003
_cell_angle_beta   90.00002
_cell_angle_gamma  24.41751
_cell_volume       530.68644
_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 0.00000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.10276 0.99932 0.71546 1.00000
  Cl2 Cl 0.89724 0.50068 0.21546 1.00000
  Cl3 Cl 0.17076 0.49855 0.32819 1.00000
  Cl4 Cl 0.82924 0.00145 0.82819 1.00000
  Cl5 Cl 0.89724 0.00068 0.28454 1.00000
  Cl6 Cl 0.10276 0.49932 0.78454 1.00000
  Cl7 Cl 0.82924 0.50145 0.67181 1.00000
  Cl8 Cl 0.17076 0.99855 0.17181 1.00000
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