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LiCo4H7

Alexandria ALEX

Alex-ID: agm006693530 · Space group: I4/mmm (#139)

Basic Information

Formula
LiCo4H7
Alex-ID
agm006693530
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
82.44
ų
Cell a
7.1811
Å
Cell b
7.1811
Å
Cell c
7.1811
Å
α angle
151.82
°
β angle
151.82
°
γ angle
40.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCo4H7
Li
1.00 · 8.3%
Co
4.00 · 33.3%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-0.0490
eV/atom
Corrected total energy
-53.6756
eV
Raw total energy
-53.6756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.6646
Total magnetisation
3.4665
μB

Additional Information

Prototype ID

AB4C7_854_spg8

Decomposition

CoH Li3CoH6 H2

Computed at

2024-02-24 18:15:28

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: agm006693530).

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 agm006693530
data_agm006693530
_cell_length_a     7.18111
_cell_length_b     7.18111
_cell_length_c     7.18111
_cell_angle_alpha  151.81689
_cell_angle_beta   151.81606
_cell_angle_gamma  40.28137
_cell_volume       82.44086
_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
  Li1 Li 0.99803 0.00000 0.99803 1.00000
  Co1 Co 0.24988 0.74999 0.49989 1.00000
  Co2 Co 0.74989 0.25001 0.49989 1.00000
  Co3 Co 0.61734 0.61752 0.99982 1.00000
  Co4 Co 0.38230 0.38248 0.99982 1.00000
  H1 H 0.11758 0.61774 0.49983 1.00000
  H2 H 0.25038 0.25049 0.99989 1.00000
  H3 H 0.38170 0.88219 0.49951 1.00000
  H4 H 0.88209 0.38226 0.49983 1.00000
  H5 H 0.74940 0.74951 0.99989 1.00000
  H6 H 0.61731 0.11781 0.49951 1.00000
  H7 H 0.50378 0.50000 0.00378 1.00000
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