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K5(UBr6)2

Alexandria ALEX

Alex-ID: agm005646086 · Space group: C2/m (#12)

Basic Information

Formula
K5(UBr6)2
Alex-ID
agm005646086
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
789.82
ų
Cell a
8.6893
Å
Cell b
10.2172
Å
Cell c
10.6058
Å
α angle
109.88
°
β angle
90.00
°
γ angle
115.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(UBr6)2
K
5.00 · 26.3%
U
2.00 · 10.5%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-1.4902
eV/atom
Corrected total energy
-76.4762
eV
Raw total energy
-76.4762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
16.2385
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

A2B5C12_68_spg12

Decomposition

K2UBr5 K2UBr6 KBr

Computed at

2023-06-25 21:11:28.535987

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: agm005646086).

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 agm005646086
data_agm005646086
_cell_length_a     8.68931
_cell_length_b     10.21724
_cell_length_c     10.60580
_cell_angle_alpha  109.87504
_cell_angle_beta   90.00000
_cell_angle_gamma  115.16510
_cell_volume       789.81546
_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
  K1 K 0.27662 0.55325 0.58933 1.00000
  K2 K 0.32394 0.64787 0.21162 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.67606 0.35213 0.78838 1.00000
  K5 K 0.72338 0.44675 0.41067 1.00000
  U1 U 0.74875 0.00000 0.00000 1.00000
  U2 U 0.25125 0.00000 0.00000 1.00000
  Br1 Br 0.02364 0.04728 0.19115 1.00000
  Br2 Br 0.10100 0.68313 0.94341 1.00000
  Br3 Br 0.58213 0.68313 0.94341 1.00000
  Br4 Br 0.10906 0.71605 0.44571 1.00000
  Br5 Br 0.60699 0.71605 0.44571 1.00000
  Br6 Br 0.48203 0.96406 0.80520 1.00000
  Br7 Br 0.51797 0.03594 0.19480 1.00000
  Br8 Br 0.89094 0.28395 0.55429 1.00000
  Br9 Br 0.39301 0.28395 0.55429 1.00000
  Br10 Br 0.89900 0.31687 0.05659 1.00000
  Br11 Br 0.41787 0.31687 0.05659 1.00000
  Br12 Br 0.97636 0.95272 0.80885 1.00000
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