KH
Alexandria ALEXAlex-ID: agm070955883 · Space group: I4_132 (#214)
Basic Information
Formula
KH
Alex-ID
agm070955883
Elements
2
Sites
48
Space group
I4_132 (#214)
Crystal system
cubic
Volume
2,118.56
ų
Cell a
12.8434
Å
Cell b
12.8434
Å
Cell c
12.8434
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KH
K
24.00 · 50.0%
H
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1739
eV/atom
Formation energy
-0.0932
eV/atom
Corrected total energy
-108.6812
eV
Raw total energy
-108.6812
eV
Electronic Structure
Indirect band gap
3.0125
eV
Direct band gap
3.0202
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB_11395_spg214
Decomposition
KH
Computed at
2024-08-16 17:33:02.261166
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: agm070955883).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm070955883
data_agm070955883
_cell_length_a 12.84340
_cell_length_b 12.84340
_cell_length_c 12.84340
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2118.55748
_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
K1 K 0.74999 0.46981 0.50002 1.00000
K2 K 0.75001 0.53019 0.00002 1.00000
K3 K 0.25001 0.96981 0.99998 1.00000
K4 K 0.24999 0.03019 0.49998 1.00000
K5 K 0.50002 0.74999 0.46981 1.00000
K6 K 0.00002 0.75001 0.53019 1.00000
K7 K 0.99998 0.25001 0.96981 1.00000
K8 K 0.49998 0.24999 0.03019 1.00000
K9 K 0.46981 0.50002 0.74999 1.00000
K10 K 0.53019 0.00002 0.75001 1.00000
K11 K 0.96981 0.99998 0.25001 1.00000
K12 K 0.03019 0.49998 0.24999 1.00000
K13 K 0.71981 0.49999 0.24998 1.00000
K14 K 0.78019 0.50001 0.74998 1.00000
K15 K 0.21981 0.00001 0.75002 1.00000
K16 K 0.28019 0.99999 0.25002 1.00000
K17 K 0.99999 0.25002 0.28019 1.00000
K18 K 0.00001 0.75002 0.21981 1.00000
K19 K 0.50001 0.74998 0.78019 1.00000
K20 K 0.49999 0.24998 0.71981 1.00000
K21 K 0.75002 0.21981 0.00001 1.00000
K22 K 0.25002 0.28019 0.99999 1.00000
K23 K 0.24998 0.71981 0.49999 1.00000
K24 K 0.74998 0.78019 0.50001 1.00000
H1 H 0.12501 0.89875 0.14877 1.00000
H2 H 0.37499 0.10125 0.64877 1.00000
H3 H 0.87499 0.39875 0.35123 1.00000
H4 H 0.62501 0.60125 0.85123 1.00000
H5 H 0.14877 0.12501 0.89875 1.00000
H6 H 0.64877 0.37499 0.10125 1.00000
H7 H 0.35123 0.87499 0.39875 1.00000
H8 H 0.85123 0.62501 0.60125 1.00000
H9 H 0.89875 0.14877 0.12501 1.00000
H10 H 0.10125 0.64877 0.37499 1.00000
H11 H 0.39875 0.35123 0.87499 1.00000
H12 H 0.60125 0.85123 0.62501 1.00000
H13 H 0.14875 0.87501 0.60123 1.00000
H14 H 0.35125 0.12499 0.10123 1.00000
H15 H 0.64875 0.62499 0.39877 1.00000
H16 H 0.85125 0.37501 0.89877 1.00000
H17 H 0.37501 0.89877 0.85125 1.00000
H18 H 0.62499 0.39877 0.64875 1.00000
H19 H 0.12499 0.10123 0.35125 1.00000
H20 H 0.87501 0.60123 0.14875 1.00000
H21 H 0.39877 0.64875 0.62499 1.00000
H22 H 0.89877 0.85125 0.37501 1.00000
H23 H 0.60123 0.14875 0.87501 1.00000
H24 H 0.10123 0.35125 0.12499 1.00000
