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LiCo2H5

Alexandria ALEX

Alex-ID: agm006854584 · Space group: C2/c (#15)

Basic Information

Formula
LiCo2H5
Alex-ID
agm006854584
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
110.76
ų
Cell a
4.5258
Å
Cell b
4.5258
Å
Cell c
5.8061
Å
α angle
77.60
°
β angle
77.60
°
γ angle
99.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCo2H5
Li
2.00 · 12.5%
Co
4.00 · 25.0%
H
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-0.0775
eV/atom
Corrected total energy
-65.9600
eV
Raw total energy
-65.9600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.8978
Total magnetisation
4.0912
μB

Additional Information

Prototype ID

AB2C5_75_spg2

Decomposition

CoH Li3CoH6 H2

Computed at

2024-03-05 12:16:24.820340

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: agm006854584).

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 agm006854584
data_agm006854584
_cell_length_a     4.52578
_cell_length_b     4.52578
_cell_length_c     5.80610
_cell_angle_alpha  77.60068
_cell_angle_beta   77.60068
_cell_angle_gamma  99.20453
_cell_volume       110.76258
_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 0.05791 0.94209 0.75000 1.00000
  Li2 Li 0.94209 0.05791 0.25000 1.00000
  Co1 Co 0.49142 0.50858 0.75000 1.00000
  Co2 Co 0.50858 0.49142 0.25000 1.00000
  Co3 Co 0.50000 0.00000 0.00000 1.00000
  Co4 Co 0.00000 0.50000 0.50000 1.00000
  H1 H 0.74754 0.25246 0.75000 1.00000
  H2 H 0.25246 0.74754 0.25000 1.00000
  H3 H 0.81409 0.75701 0.56645 1.00000
  H4 H 0.18591 0.24299 0.43355 1.00000
  H5 H 0.24299 0.18591 0.93355 1.00000
  H6 H 0.75701 0.81409 0.06645 1.00000
  H7 H 0.33788 0.73862 0.89254 1.00000
  H8 H 0.66212 0.26138 0.10746 1.00000
  H9 H 0.26138 0.66212 0.60746 1.00000
  H10 H 0.73862 0.33788 0.39254 1.00000
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