Navigation

HEAS Data Platform · Materials Science Database

Li2CoH8Se

Alexandria ALEX

Alex-ID: agm007228477 · Space group: P-1 (#2)

Basic Information

Formula
Li2CoH8Se
Alex-ID
agm007228477
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
106.49
ų
Cell a
2.6816
Å
Cell b
5.6753
Å
Cell c
9.0645
Å
α angle
50.94
°
β angle
89.40
°
γ angle
84.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CoH8Se
Li
2.00 · 16.7%
Co
1.00 · 8.3%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-0.2087
eV/atom
Corrected total energy
-42.8639
eV
Raw total energy
-42.8639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1866_spg2

Decomposition

CoH Li2Se H2

Computed at

2024-01-28 14:13:30.466279

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: agm007228477).

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 agm007228477
data_agm007228477
_cell_length_a     2.68162
_cell_length_b     5.67530
_cell_length_c     9.06453
_cell_angle_alpha  50.94386
_cell_angle_beta   89.39724
_cell_angle_gamma  84.78688
_cell_volume       106.48649
_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 0.50642 0.99309 0.74763 1.00000
  Li2 Li 0.49358 0.00691 0.25237 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.96319 0.18377 0.07171 1.00000
  H2 H 0.03672 0.68590 0.19543 1.00000
  H3 H 0.54274 0.78514 0.12455 1.00000
  H4 H 0.03681 0.81623 0.92829 1.00000
  H5 H 0.96328 0.31410 0.80457 1.00000
  H6 H 0.45726 0.21486 0.87545 1.00000
  H7 H 0.43632 0.53745 0.51953 1.00000
  H8 H 0.56368 0.46255 0.48047 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
Get direct link