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CsU(CuBr4)2

Alexandria ALEX

Alex-ID: agm004875510 · Space group: R-3 (#148)

Basic Information

Formula
CsU(CuBr4)2
Alex-ID
agm004875510
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
453.87
ų
Cell a
6.7973
Å
Cell b
6.7973
Å
Cell c
12.0026
Å
α angle
73.55
°
β angle
73.55
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsU(CuBr4)2
Cs
1.00 · 8.3%
U
1.00 · 8.3%
Cu
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.9799
eV/atom
Corrected total energy
-45.6061
eV
Raw total energy
-45.6061
eV

Electronic Structure

Indirect band gap
0.4057
eV
Direct band gap
0.4566
eV
DOS at Fermi level
0.1285
Total magnetisation
0.7952
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

CsUBr6 CuBr

Computed at

2022-12-21 06:25:35.946092

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: agm004875510).

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 agm004875510
data_agm004875510
_cell_length_a     6.79731
_cell_length_b     6.79731
_cell_length_c     12.00261
_cell_angle_alpha  73.55114
_cell_angle_beta   73.55114
_cell_angle_gamma  60.00000
_cell_volume       453.86706
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25545 0.25545 0.23364 1.00000
  Cu2 Cu 0.74455 0.74455 0.76636 1.00000
  Br1 Br 0.18760 0.18760 0.43721 1.00000
  Br2 Br 0.62482 0.27585 0.14174 1.00000
  Br3 Br 0.81240 0.81240 0.56279 1.00000
  Br4 Br 0.95760 0.62482 0.14174 1.00000
  Br5 Br 0.04240 0.37518 0.85826 1.00000
  Br6 Br 0.27585 0.95760 0.14174 1.00000
  Br7 Br 0.72415 0.04240 0.85826 1.00000
  Br8 Br 0.37518 0.72415 0.85826 1.00000
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