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LaCo5H4

Alexandria ALEX

Alex-ID: agm005507319 · Space group: Cmm2 (#35)

Basic Information

Formula
LaCo5H4
Alex-ID
agm005507319
Elements
3
Sites
10
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
97.22
ų
Cell a
5.1589
Å
Cell b
5.1589
Å
Cell c
4.1020
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCo5H4
La
1.00 · 10.0%
Co
5.00 · 50.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1718
eV/atom
Formation energy
-0.1506
eV/atom
Corrected total energy
-55.0109
eV
Raw total energy
-55.0109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
8.6722
Total magnetisation
6.1188
μB

Additional Information

Prototype ID

AB4C5_12_spg65

Decomposition

LaCoH5 LaH3 Co

Computed at

2023-03-20 06:19:02.356708

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: agm005507319).

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 agm005507319
data_agm005507319
_cell_length_a     5.15894
_cell_length_b     5.15894
_cell_length_c     4.10204
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.06198
_cell_volume       97.22150
_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 0.00887 1.00000
  Co1 Co 0.50000 0.50000 0.49221 1.00000
  Co2 Co 0.00000 0.50000 0.49636 1.00000
  Co3 Co 0.50000 0.00000 0.49636 1.00000
  Co4 Co 0.36433 0.63567 0.98729 1.00000
  Co5 Co 0.63567 0.36433 0.98729 1.00000
  H1 H 0.00000 0.50000 0.06881 1.00000
  H2 H 0.50000 0.00000 0.06881 1.00000
  H3 H 0.14438 0.85562 0.51255 1.00000
  H4 H 0.85562 0.14438 0.51255 1.00000
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