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CsK2H3

Alexandria ALEX

Alex-ID: agm005595047 · Space group: Cmcm (#63)

Basic Information

Formula
CsK2H3
Alex-ID
agm005595047
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
327.16
ų
Cell a
4.7219
Å
Cell b
7.4492
Å
Cell c
9.8067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2H3
Cs
2.00 · 16.7%
K
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-0.1521
eV/atom
Corrected total energy
-27.3848
eV
Raw total energy
-27.3848
eV

Electronic Structure

Indirect band gap
3.0992
eV
Direct band gap
3.1804
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

KH CsH

Computed at

2023-07-09 23:23:53.512498

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: agm005595047).

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 agm005595047
data_agm005595047
_cell_length_a     4.72185
_cell_length_b     7.44917
_cell_length_c     9.80673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.47786
_cell_volume       327.15793
_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 0.25179 0.50358 0.25000 1.00000
  Cs2 Cs 0.74821 0.49642 0.75000 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  K3 K 0.50385 0.00771 0.25000 1.00000
  K4 K 0.49615 0.99229 0.75000 1.00000
  H1 H 0.61884 0.23769 0.03996 1.00000
  H2 H 0.06821 0.13642 0.75000 1.00000
  H3 H 0.61884 0.23769 0.46004 1.00000
  H4 H 0.93179 0.86358 0.25000 1.00000
  H5 H 0.38116 0.76231 0.96004 1.00000
  H6 H 0.38116 0.76231 0.53996 1.00000
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