Navigation

HEAS Data Platform · Materials Science Database

KCo4H7

Alexandria ALEX

Alex-ID: agm006525422 · Space group: I4/mmm (#139)

Basic Information

Formula
KCo4H7
Alex-ID
agm006525422
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.59
ų
Cell a
7.5107
Å
Cell b
7.5107
Å
Cell c
7.5107
Å
α angle
151.77
°
β angle
151.77
°
γ angle
40.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCo4H7
K
1.00 · 8.3%
Co
4.00 · 33.3%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1516
eV/atom
Formation energy
0.0239
eV/atom
Corrected total energy
-51.9881
eV
Raw total energy
-51.9881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
10.1812
Total magnetisation
4.4440
μB

Additional Information

Prototype ID

AB4C7_854_spg8

Decomposition

K(CoH2)4 CoH K3Co2H9

Computed at

2024-02-29 02:39:30.182500

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: agm006525422).

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 agm006525422
data_agm006525422
_cell_length_a     7.51066
_cell_length_b     7.51066
_cell_length_c     7.51066
_cell_angle_alpha  151.77172
_cell_angle_beta   151.77172
_cell_angle_gamma  40.34677
_cell_volume       94.59322
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.37312 0.37312 0.00000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  Co3 Co 0.75000 0.25000 0.50000 1.00000
  Co4 Co 0.62688 0.62688 0.00000 1.00000
  H1 H 0.13050 0.63050 0.50000 1.00000
  H2 H 0.86950 0.36950 0.50000 1.00000
  H3 H 0.36950 0.86950 0.50000 1.00000
  H4 H 0.63050 0.13050 0.50000 1.00000
  H5 H 0.25085 0.25085 0.00000 1.00000
  H6 H 0.74915 0.74915 0.00000 1.00000
  H7 H 0.50000 0.50000 0.00000 1.00000
Get direct link