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LaCo2

Alexandria ALEX

Alex-ID: agm005504592 · Space group: P-62m (#189)

Basic Information

Formula
LaCo2
Alex-ID
agm005504592
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
168.95
ų
Cell a
6.1968
Å
Cell b
6.1968
Å
Cell c
5.0804
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCo2
La
3.00 · 33.3%
Co
6.00 · 66.7%

Energy & Stability

Energy above hull
0.5929
eV/atom
Formation energy
0.5163
eV/atom
Corrected total energy
-52.8780
eV
Raw total energy
-52.8780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1564
Total magnetisation
4.6895
μB

Additional Information

Prototype ID

AB2_2157_spg189

Decomposition

LaCo Co

Computed at

2023-03-19 12:38:28.445531

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: agm005504592).

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 agm005504592
data_agm005504592
_cell_length_a     6.19683
_cell_length_b     6.19683
_cell_length_c     5.08035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       168.95199
_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 0.50000 1.00000
  La2 La 0.33333 0.66667 0.00000 1.00000
  La3 La 0.66667 0.33333 0.00000 1.00000
  Co1 Co 0.00000 0.22170 0.00000 1.00000
  Co2 Co 0.00000 0.47916 0.50000 1.00000
  Co3 Co 0.22170 0.00000 0.00000 1.00000
  Co4 Co 0.77830 0.77830 0.00000 1.00000
  Co5 Co 0.47916 0.00000 0.50000 1.00000
  Co6 Co 0.52084 0.52084 0.50000 1.00000
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