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Li3CoH6

Alexandria ALEX

Alex-ID: agm006429324 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Li3CoH6
Alex-ID
agm006429324
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
139.94
ų
Cell a
4.6638
Å
Cell b
4.6021
Å
Cell c
7.9868
Å
α angle
54.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3CoH6
Li
6.00 · 30.0%
Co
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.3865
eV/atom
Corrected total energy
-72.3368
eV
Raw total energy
-72.3368
eV

Electronic Structure

Indirect band gap
2.1204
eV
Direct band gap
2.1204
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2421
μB

Additional Information

Prototype ID

AB3C6_77_spg128

Decomposition

Li3CoH6

Computed at

2024-10-13 04:05:08.310209

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: agm006429324).

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 agm006429324
data_agm006429324
_cell_length_a     4.66380
_cell_length_b     4.60206
_cell_length_c     7.98680
_cell_angle_alpha  54.72151
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.94073
_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 0.46917 0.24177 0.75164 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.53083 0.75823 0.24836 1.00000
  Li4 Li 0.03083 0.24177 0.25164 1.00000
  Li5 Li 0.50000 0.00000 0.50000 1.00000
  Li6 Li 0.96917 0.75823 0.74836 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  H1 H 0.68778 0.80392 0.96249 1.00000
  H2 H 0.73529 0.26616 0.55145 1.00000
  H3 H 0.96585 0.64023 0.27488 1.00000
  H4 H 0.03415 0.35977 0.72512 1.00000
  H5 H 0.26471 0.73384 0.44855 1.00000
  H6 H 0.31222 0.19608 0.03751 1.00000
  H7 H 0.81222 0.80392 0.46249 1.00000
  H8 H 0.76471 0.26616 0.05145 1.00000
  H9 H 0.53415 0.64023 0.77488 1.00000
  H10 H 0.46585 0.35977 0.22512 1.00000
  H11 H 0.23529 0.73384 0.94855 1.00000
  H12 H 0.18778 0.19608 0.53751 1.00000
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