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LaCo5H3

Alexandria ALEX

Alex-ID: agm005503357 · Space group: P2/m (#10)

Basic Information

Formula
LaCo5H3
Alex-ID
agm005503357
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
93.69
ų
Cell a
4.0419
Å
Cell b
5.0478
Å
Cell c
5.2277
Å
α angle
61.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCo5H3
La
1.00 · 11.1%
Co
5.00 · 55.6%
H
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1844
eV/atom
Formation energy
-0.1214
eV/atom
Corrected total energy
-51.3579
eV
Raw total energy
-51.3579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
8.6722
Total magnetisation
5.8204
μB

Additional Information

Prototype ID

AB3C5_142_spg10

Decomposition

LaH3 Co

Computed at

2023-03-19 13:14:34.740038

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: agm005503357).

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 agm005503357
data_agm005503357
_cell_length_a     4.04189
_cell_length_b     5.04779
_cell_length_c     5.22773
_cell_angle_alpha  61.45379
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       93.69304
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.33432 0.37920 1.00000
  Co3 Co 0.00000 0.66568 0.62080 1.00000
  Co4 Co 0.50000 0.00000 0.50000 1.00000
  Co5 Co 0.50000 0.50000 0.00000 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.13768 0.14689 1.00000
  H3 H 0.50000 0.86232 0.85311 1.00000
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