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Cs(UBr4)2

Alexandria ALEX

Alex-ID: agm003523213 · Space group: C2/m (#12)

Basic Information

Formula
Cs(UBr4)2
Alex-ID
agm003523213
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.50
ų
Cell a
5.8476
Å
Cell b
8.2629
Å
Cell c
8.2629
Å
α angle
112.95
°
β angle
94.75
°
γ angle
94.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(UBr4)2
Cs
1.00 · 9.1%
U
2.00 · 18.2%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-1.3802
eV/atom
Corrected total energy
-51.9980
eV
Raw total energy
-51.9980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.7365
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C8_17_spg12

Decomposition

UBr3 Cs2UBr6 UBr4

Computed at

2022-03-13 18:43:28.338594

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: agm003523213).

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 agm003523213
data_agm003523213
_cell_length_a     5.84758
_cell_length_b     8.26292
_cell_length_c     8.26292
_cell_angle_alpha  112.94763
_cell_angle_beta   94.74573
_cell_angle_gamma  94.74573
_cell_volume       363.50409
_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 0.00000 0.00000 1.00000
  U1 U 0.00000 0.32226 0.67774 1.00000
  U2 U 0.00000 0.67774 0.32226 1.00000
  Br1 Br 0.93045 0.95069 0.67112 1.00000
  Br2 Br 0.93045 0.67112 0.95069 1.00000
  Br3 Br 0.26942 0.59328 0.59328 1.00000
  Br4 Br 0.50000 0.73127 0.26873 1.00000
  Br5 Br 0.50000 0.26873 0.73127 1.00000
  Br6 Br 0.73058 0.40672 0.40672 1.00000
  Br7 Br 0.06955 0.32888 0.04931 1.00000
  Br8 Br 0.06955 0.04931 0.32888 1.00000
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