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K5Ce2Br12

Alexandria ALEX

Alex-ID: agm005653558 · Space group: C2/m (#12)

Basic Information

Formula
K5Ce2Br12
Alex-ID
agm005653558
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
792.05
ų
Cell a
8.7595
Å
Cell b
10.2144
Å
Cell c
10.5944
Å
α angle
110.09
°
β angle
90.00
°
γ angle
115.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Ce2Br12
K
5.00 · 26.3%
Ce
2.00 · 10.5%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-1.6791
eV/atom
Corrected total energy
-69.3558
eV
Raw total energy
-69.3558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
16.1105
Total magnetisation
0.9785
μB

Additional Information

Prototype ID

A2B5C12_68_spg12

Decomposition

K3CeBr6 K2CeBr6

Computed at

2023-06-25 22:05:33.144111

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: agm005653558).

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 agm005653558
data_agm005653558
_cell_length_a     8.75947
_cell_length_b     10.21436
_cell_length_c     10.59438
_cell_angle_alpha  110.08737
_cell_angle_beta   89.99999
_cell_angle_gamma  115.39031
_cell_volume       792.04627
_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 0.27654 0.55309 0.58797 1.00000
  K2 K 0.32450 0.64900 0.20903 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.67550 0.35100 0.79097 1.00000
  K5 K 0.72346 0.44691 0.41203 1.00000
  Ce1 Ce 0.74928 0.00000 1.00000 1.00000
  Ce2 Ce 0.25072 1.00000 0.00000 1.00000
  Br1 Br 0.02318 0.04636 0.19119 1.00000
  Br2 Br 0.10111 0.68162 0.94059 1.00000
  Br3 Br 0.58051 0.68162 0.94059 1.00000
  Br4 Br 0.10992 0.71600 0.44400 1.00000
  Br5 Br 0.60608 0.71600 0.44400 1.00000
  Br6 Br 0.48245 0.96490 0.80563 1.00000
  Br7 Br 0.51755 0.03510 0.19437 1.00000
  Br8 Br 0.89008 0.28400 0.55600 1.00000
  Br9 Br 0.39392 0.28400 0.55600 1.00000
  Br10 Br 0.89889 0.31838 0.05941 1.00000
  Br11 Br 0.41949 0.31838 0.05941 1.00000
  Br12 Br 0.97682 0.95364 0.80881 1.00000
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