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K4H

Alexandria ALEX

Alex-ID: agm007409950 · Space group: P-1 (#2)

Basic Information

Formula
K4H
Alex-ID
agm007409950
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
559.25
ų
Cell a
8.6912
Å
Cell b
8.6803
Å
Cell c
9.4412
Å
α angle
74.25
°
β angle
75.28
°
γ angle
55.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4H
K
8.00 · 80.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-0.0393
eV/atom
Corrected total energy
-15.6904
eV
Raw total energy
-15.6904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
4.4060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_59_spg2

Decomposition

KH K

Computed at

2025-01-14 18:46:42

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: agm007409950).

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 agm007409950
data_agm007409950
_cell_length_a     8.69115
_cell_length_b     8.68030
_cell_length_c     9.44118
_cell_angle_alpha  74.25008
_cell_angle_beta   75.27795
_cell_angle_gamma  55.32189
_cell_volume       559.25461
_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 0.31752 0.97282 0.44041 1.00000
  K2 K 0.75915 0.47786 0.68729 1.00000
  K3 K 0.69548 0.04846 0.08204 1.00000
  K4 K 0.68248 0.02718 0.55959 1.00000
  K5 K 0.24085 0.52214 0.31271 1.00000
  K6 K 0.30452 0.95154 0.91796 1.00000
  K7 K 0.18938 0.56354 0.81075 1.00000
  K8 K 0.81062 0.43646 0.18925 1.00000
  H1 H 0.50405 0.84200 0.66752 1.00000
  H2 H 0.49595 0.15800 0.33248 1.00000
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