Navigation

HEAS Data Platform · Materials Science Database

Cs2KUBr6

Alexandria ALEX

Alex-ID: agm017158465 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2KUBr6
Alex-ID
agm017158465
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
869.98
ų
Cell a
8.3300
Å
Cell b
8.7095
Å
Cell c
14.6108
Å
α angle
90.00
°
β angle
124.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KUBr6
Cs
4.00 · 20.0%
K
2.00 · 10.0%
U
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6219
eV/atom
Corrected total energy
-80.7195
eV
Raw total energy
-80.7195
eV

Electronic Structure

Indirect band gap
0.6028
eV
Direct band gap
0.6101
eV
DOS at Fermi level
-0.5843
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Cs2UBr6 Cs3UBr6 KBr UBr

Computed at

2024-12-28 03:42:26

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: agm017158465).

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 agm017158465
data_agm017158465
_cell_length_a     8.32996
_cell_length_b     8.70951
_cell_length_c     14.61076
_cell_angle_alpha  90.00000
_cell_angle_beta   124.84208
_cell_angle_gamma  90.00000
_cell_volume       869.98124
_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 0.73123 0.93614 0.25005 1.00000
  Cs2 Cs 0.73123 0.56386 0.75005 1.00000
  Cs3 Cs 0.26877 0.06386 0.74995 1.00000
  Cs4 Cs 0.26877 0.43614 0.24995 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.25879 0.68709 0.04297 1.00000
  Br2 Br 0.25879 0.81291 0.54297 1.00000
  Br3 Br 0.74121 0.31291 0.95703 1.00000
  Br4 Br 0.74121 0.18709 0.45703 1.00000
  Br5 Br 0.63653 0.72080 0.45332 1.00000
  Br6 Br 0.63653 0.77920 0.95332 1.00000
  Br7 Br 0.36347 0.27920 0.54668 1.00000
  Br8 Br 0.36347 0.22080 0.04668 1.00000
  Br9 Br 0.82124 0.52353 0.23497 1.00000
  Br10 Br 0.82124 0.97647 0.73497 1.00000
  Br11 Br 0.17876 0.47647 0.76503 1.00000
  Br12 Br 0.17876 0.02353 0.26503 1.00000
Get direct link