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U2GaBr8

Alexandria ALEX

Alex-ID: agm005995235 · Space group: P-3m1 (#164)

Basic Information

Formula
U2GaBr8
Alex-ID
agm005995235
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
464.66
ų
Cell a
5.7903
Å
Cell b
9.6264
Å
Cell c
9.6263
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2GaBr8
U
2.00 · 18.2%
Br
8.00 · 72.7%
Ga
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-1.0346
eV/atom
Corrected total energy
-50.3689
eV
Raw total energy
-50.3689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
19.7197
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C8_577_spg164

Decomposition

UBr4 Ga

Computed at

2023-10-18 15:41:48.196860

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: agm005995235).

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 agm005995235
data_agm005995235
_cell_length_a     5.79026
_cell_length_b     9.62645
_cell_length_c     9.62631
_cell_angle_alpha  120.00513
_cell_angle_beta   90.00077
_cell_angle_gamma  90.00002
_cell_volume       464.65655
_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 0.23507 0.33334 0.66669 1.00000
  U2 U 0.76493 0.66666 0.33330 1.00000
  Br1 Br 0.25558 0.66665 0.33326 1.00000
  Br2 Br 0.74442 0.33335 0.66670 1.00000
  Br3 Br 0.74674 0.82858 0.16917 1.00000
  Br4 Br 0.25325 0.16918 0.34061 1.00000
  Br5 Br 0.25328 0.65942 0.82857 1.00000
  Br6 Br 0.25326 0.17143 0.83082 1.00000
  Br7 Br 0.74675 0.83081 0.65937 1.00000
  Br8 Br 0.74672 0.34058 0.17143 1.00000
  Ga1 Ga 0.00000 0.00000 0.99999 1.00000
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