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CsKH2

Alexandria ALEX

Alex-ID: agm070945754 · Space group: P4_332 (#212)

Basic Information

Formula
CsKH2
Alex-ID
agm070945754
Elements
3
Sites
16
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,323.82
ų
Cell a
10.9802
Å
Cell b
10.9802
Å
Cell c
10.9802
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKH2
Cs
4.00 · 25.0%
K
4.00 · 25.0%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.8228
eV/atom
Formation energy
0.5754
eV/atom
Corrected total energy
-24.5462
eV
Raw total energy
-24.5462
eV

Electronic Structure

Indirect band gap
1.0617
eV
Direct band gap
1.0780
eV
DOS at Fermi level
-0.0340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_180_spg62

Decomposition

KH CsH

Computed at

2024-08-13 23:52:32.579994

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: agm070945754).

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 agm070945754
data_agm070945754
_cell_length_a     10.98018
_cell_length_b     10.98018
_cell_length_c     10.98018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1323.81924
_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 0.12500 0.12500 0.12500 1.00000
  Cs2 Cs 0.37500 0.87500 0.62500 1.00000
  Cs3 Cs 0.87500 0.62500 0.37500 1.00000
  Cs4 Cs 0.62500 0.37500 0.87500 1.00000
  K1 K 0.62500 0.62500 0.62500 1.00000
  K2 K 0.87500 0.37500 0.12500 1.00000
  K3 K 0.37500 0.12500 0.87500 1.00000
  K4 K 0.12500 0.87500 0.37500 1.00000
  H1 H 0.50201 0.50201 0.50201 1.00000
  H2 H 0.99799 0.49799 0.00201 1.00000
  H3 H 0.49799 0.00201 0.99799 1.00000
  H4 H 0.00201 0.99799 0.49799 1.00000
  H5 H 0.75201 0.25201 0.24799 1.00000
  H6 H 0.74799 0.74799 0.74799 1.00000
  H7 H 0.25201 0.24799 0.75201 1.00000
  H8 H 0.24799 0.75201 0.25201 1.00000
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