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Cs3KH

Alexandria ALEX

Alex-ID: agm005757085 · Space group: Pmma (#51)

Basic Information

Formula
Cs3KH
Alex-ID
agm005757085
Elements
3
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
684.32
ų
Cell a
4.9376
Å
Cell b
13.4069
Å
Cell c
10.3375
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3KH
Cs
6.00 · 60.0%
K
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.0368
eV/atom
Corrected total energy
-14.1903
eV
Raw total energy
-14.1903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1320_spg51

Decomposition

KH Cs

Computed at

2023-07-04 04:54:38.414941

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: agm005757085).

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 agm005757085
data_agm005757085
_cell_length_a     4.93761
_cell_length_b     13.40695
_cell_length_c     10.33749
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99943
_cell_volume       684.32414
_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 0.27232 0.96732 1.00000
  Cs2 Cs 1.00000 0.72768 0.03268 1.00000
  Cs3 Cs 0.00000 0.27232 0.53268 1.00000
  Cs4 Cs 1.00000 0.72768 0.46732 1.00000
  Cs5 Cs 0.49999 0.01620 0.75000 1.00000
  Cs6 Cs 0.50001 0.98380 0.25000 1.00000
  K1 K 0.49999 0.49077 0.75000 1.00000
  K2 K 0.50001 0.50923 0.25000 1.00000
  H1 H 0.50000 0.27263 0.75000 1.00000
  H2 H 0.50000 0.72737 0.25000 1.00000
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