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UGaBr6

Alexandria ALEX

Alex-ID: agm005730833 · Space group: C2/m (#12)

Basic Information

Formula
UGaBr6
Alex-ID
agm005730833
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.29
ų
Cell a
7.4139
Å
Cell b
7.4139
Å
Cell c
7.2614
Å
α angle
98.04
°
β angle
98.04
°
γ angle
120.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGaBr6
U
1.00 · 12.5%
Ga
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-1.0799
eV/atom
Corrected total energy
-32.9936
eV
Raw total energy
-32.9936
eV

Electronic Structure

Indirect band gap
0.5773
eV
Direct band gap
0.5773
eV
DOS at Fermi level
-0.1431
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC6_230_spg12

Decomposition

UGaBr6

Computed at

2023-07-24 21:16:49.665177

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: agm005730833).

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 agm005730833
data_agm005730833
_cell_length_a     7.41389
_cell_length_b     7.41389
_cell_length_c     7.26142
_cell_angle_alpha  98.04101
_cell_angle_beta   98.04101
_cell_angle_gamma  120.67317
_cell_volume       329.29042
_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 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.57278 0.86391 0.72892 1.00000
  Br2 Br 0.86391 0.57278 0.72892 1.00000
  Br3 Br 0.13609 0.42722 0.27108 1.00000
  Br4 Br 0.42722 0.13609 0.27108 1.00000
  Br5 Br 0.26312 0.26312 0.72349 1.00000
  Br6 Br 0.73688 0.73688 0.27651 1.00000
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