Navigation

HEAS Data Platform · Materials Science Database

Cs2KHoCl6

Alexandria ALEX

Alex-ID: agm004933524 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2KHoCl6
Alex-ID
agm004933524
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
720.25
ų
Cell a
7.9179
Å
Cell b
8.0612
Å
Cell c
11.2844
Å
α angle
90.00
°
β angle
90.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KHoCl6
Cs
4.00 · 20.0%
K
2.00 · 10.0%
Ho
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5283
eV/atom
Corrected total energy
-80.3992
eV
Raw total energy
-80.3992
eV

Electronic Structure

Indirect band gap
5.3390
eV
Direct band gap
5.3702
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Cs2KHoCl6

Computed at

2022-07-22 04:16:23.785469

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: agm004933524).

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 agm004933524
data_agm004933524
_cell_length_a     7.91786
_cell_length_b     8.06116
_cell_length_c     11.28444
_cell_angle_alpha  89.99999
_cell_angle_beta   90.07991
_cell_angle_gamma  90.00000
_cell_volume       720.25307
_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 0.01081 0.95607 0.25011 1.00000
  Cs2 Cs 0.51081 0.54393 0.75011 1.00000
  Cs3 Cs 0.98919 0.04393 0.74989 1.00000
  Cs4 Cs 0.48919 0.45607 0.24989 1.00000
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.26673 0.69148 0.03278 1.00000
  Cl2 Cl 0.76673 0.80852 0.53278 1.00000
  Cl3 Cl 0.73327 0.30852 0.96722 1.00000
  Cl4 Cl 0.23327 0.19148 0.46722 1.00000
  Cl5 Cl 0.31077 0.73396 0.46480 1.00000
  Cl6 Cl 0.81077 0.76604 0.96480 1.00000
  Cl7 Cl 0.68923 0.26604 0.53520 1.00000
  Cl8 Cl 0.18923 0.23396 0.03520 1.00000
  Cl9 Cl 0.93491 0.51457 0.22912 1.00000
  Cl10 Cl 0.43491 0.98543 0.72912 1.00000
  Cl11 Cl 0.06509 0.48543 0.77088 1.00000
  Cl12 Cl 0.56509 0.01457 0.27088 1.00000
Get direct link