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LaCo2

Alexandria ALEX

Alex-ID: agm005436664 · Space group: Cmcm (#63)

Basic Information

Formula
LaCo2
Alex-ID
agm005436664
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
118.40
ų
Cell a
7.6890
Å
Cell b
7.6890
Å
Cell c
4.1071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCo2
La
2.00 · 33.3%
Co
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1771
eV/atom
Formation energy
0.1005
eV/atom
Corrected total energy
-37.7471
eV
Raw total energy
-37.7471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
8.1213
Total magnetisation
5.3772
μB

Additional Information

Prototype ID

AB2_298_spg63

Decomposition

LaCo Co

Computed at

2023-03-20 14:32:12.821096

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: agm005436664).

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 agm005436664
data_agm005436664
_cell_length_a     7.68898
_cell_length_b     7.68898
_cell_length_c     4.10712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.81683
_cell_volume       118.39705
_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 0.40478 0.59522 0.75000 1.00000
  La2 La 0.59522 0.40478 0.25000 1.00000
  Co1 Co 0.75000 0.25000 0.75000 1.00000
  Co2 Co 0.83478 0.16522 0.25000 1.00000
  Co3 Co 0.16522 0.83478 0.75000 1.00000
  Co4 Co 0.25000 0.75000 0.25000 1.00000
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