Navigation

HEAS Data Platform · Materials Science Database

KHo(CdBr4)2

Alexandria ALEX

Alex-ID: agm004907413 · Space group: P2/m (#10)

Basic Information

Formula
KHo(CdBr4)2
Alex-ID
agm004907413
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
397.80
ų
Cell a
6.9427
Å
Cell b
6.5545
Å
Cell c
8.7425
Å
α angle
89.59
°
β angle
89.73
°
γ angle
89.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHo(CdBr4)2
K
1.00 · 8.3%
Ho
1.00 · 8.3%
Cd
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-1.2737
eV/atom
Corrected total energy
-36.1955
eV
Raw total energy
-36.1955
eV

Electronic Structure

Indirect band gap
2.2353
eV
Direct band gap
2.2683
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

K3HoBr6 HoBr3 CdBr2

Computed at

2023-01-01 22:25:57.382739

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: agm004907413).

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 agm004907413
data_agm004907413
_cell_length_a     6.94270
_cell_length_b     6.55454
_cell_length_c     8.74247
_cell_angle_alpha  89.59352
_cell_angle_beta   89.72776
_cell_angle_gamma  89.35594
_cell_volume       397.79700
_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 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.49847 0.49777 0.74834 1.00000
  Cd2 Cd 0.50153 0.50223 0.25166 1.00000
  Br1 Br 0.16575 0.74939 0.22156 1.00000
  Br2 Br 0.66461 0.73934 0.00013 1.00000
  Br3 Br 0.83265 0.24832 0.22052 1.00000
  Br4 Br 0.83425 0.25061 0.77844 1.00000
  Br5 Br 0.33539 0.26066 0.99987 1.00000
  Br6 Br 0.16735 0.75168 0.77948 1.00000
  Br7 Br 0.62011 0.73385 0.50031 1.00000
  Br8 Br 0.37989 0.26615 0.49969 1.00000
Get direct link