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Cs3K5H8

Alexandria ALEX

Alex-ID: agm006366128 · Space group: R-3m (#166)

Basic Information

Formula
Cs3K5H8
Alex-ID
agm006366128
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
416.44
ų
Cell a
8.3993
Å
Cell b
8.3993
Å
Cell c
8.3993
Å
α angle
59.73
°
β angle
59.73
°
γ angle
59.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K5H8
Cs
3.00 · 18.8%
K
5.00 · 31.3%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.2309
eV/atom
Corrected total energy
-37.6933
eV
Raw total energy
-37.6932
eV

Electronic Structure

Indirect band gap
2.2714
eV
Direct band gap
2.2714
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

KH CsH

Computed at

2024-02-25 00:17:26

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: agm006366128).

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 agm006366128
data_agm006366128
_cell_length_a     8.39926
_cell_length_b     8.39926
_cell_length_c     8.39926
_cell_angle_alpha  59.73139
_cell_angle_beta   59.73139
_cell_angle_gamma  59.73139
_cell_volume       416.43772
_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 0.00000 0.00000 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  K1 K 0.50000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  K5 K 0.50000 0.50000 0.50000 1.00000
  H1 H 0.73188 0.25002 0.25002 1.00000
  H2 H 0.25002 0.73188 0.25002 1.00000
  H3 H 0.25002 0.25002 0.73188 1.00000
  H4 H 0.74089 0.74089 0.74089 1.00000
  H5 H 0.26812 0.74998 0.74998 1.00000
  H6 H 0.74998 0.26812 0.74998 1.00000
  H7 H 0.74998 0.74998 0.26812 1.00000
  H8 H 0.25911 0.25911 0.25911 1.00000
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