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UCrBr6

Alexandria ALEX

Alex-ID: agm003763263 · Space group: R-3 (#148)

Basic Information

Formula
UCrBr6
Alex-ID
agm003763263
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
258.21
ų
Cell a
6.9104
Å
Cell b
6.9103
Å
Cell c
7.4102
Å
α angle
62.20
°
β angle
62.20
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCrBr6
U
1.00 · 12.5%
Cr
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-1.0162
eV/atom
Corrected total energy
-39.0787
eV
Raw total energy
-39.0787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1055
eV
DOS at Fermi level
4.7535
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC6_8_spg148

Decomposition

CrBr3 UBr4 Cr

Computed at

2022-04-20 00:52:32.750259

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: agm003763263).

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 agm003763263
data_agm003763263
_cell_length_a     6.91041
_cell_length_b     6.91032
_cell_length_c     7.41021
_cell_angle_alpha  62.20019
_cell_angle_beta   62.20156
_cell_angle_gamma  59.99341
_cell_volume       258.20664
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.10032 0.38598 0.75702 1.00000
  Br2 Br 0.75664 0.10033 0.75712 1.00000
  Br3 Br 0.61409 0.24333 0.24298 1.00000
  Br4 Br 0.24336 0.89967 0.24288 1.00000
  Br5 Br 0.89968 0.61402 0.24298 1.00000
  Br6 Br 0.38591 0.75667 0.75702 1.00000
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