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Cs2UBr6

Alexandria ALEX

Alex-ID: agm002201766 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Cs2UBr6
Alex-ID
agm002201766
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
367.95
ų
Cell a
6.6344
Å
Cell b
7.9903
Å
Cell c
8.0097
Å
α angle
60.06
°
β angle
89.99
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2UBr6
Cs
2.00 · 22.2%
U
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.6000
eV/atom
Corrected total energy
-37.4387
eV
Raw total energy
-37.4387
eV

Electronic Structure

Indirect band gap
0.0612
eV
Direct band gap
0.1178
eV
DOS at Fermi level
6.2282
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_0_spg164

Decomposition

Cs2UBr6

Computed at

2018-12-29 00:33:34

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: agm002201766).

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 agm002201766
data_agm002201766
_cell_length_a     6.63435
_cell_length_b     7.99028
_cell_length_c     8.00966
_cell_angle_alpha  60.06423
_cell_angle_beta   89.98979
_cell_angle_gamma  90.01595
_cell_volume       367.94753
_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 0.74817 0.66667 0.66624 1.00000
  Cs2 Cs 0.25183 0.33333 0.33376 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.23618 0.83333 0.33354 1.00000
  Br2 Br 0.23587 0.33311 0.83376 1.00000
  Br3 Br 0.23576 0.83333 0.83378 1.00000
  Br4 Br 0.76382 0.16667 0.66646 1.00000
  Br5 Br 0.76413 0.66689 0.16624 1.00000
  Br6 Br 0.76424 0.16667 0.16622 1.00000
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