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LaCo

Alexandria ALEX

Alex-ID: agm005437022 · Space group: C2/m (#12)

Basic Information

Formula
LaCo
Alex-ID
agm005437022
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.70
ų
Cell a
5.9835
Å
Cell b
5.9835
Å
Cell c
6.0000
Å
α angle
95.18
°
β angle
95.18
°
γ angle
39.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCo
La
3.00 · 50.0%
Co
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-0.0138
eV/atom
Corrected total energy
-36.2367
eV
Raw total energy
-36.2367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
7.4953
Total magnetisation
2.0079
μB

Additional Information

Prototype ID

AB_3287_spg12

Decomposition

LaCo

Computed at

2023-03-20 16:44:38.685949

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: agm005437022).

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 agm005437022
data_agm005437022
_cell_length_a     5.98348
_cell_length_b     5.98348
_cell_length_c     6.00001
_cell_angle_alpha  95.18366
_cell_angle_beta   95.18366
_cell_angle_gamma  39.04683
_cell_volume       134.69896
_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 0.97224 0.97224 0.33342 1.00000
  La2 La 0.68639 0.68639 0.05836 1.00000
  La3 La 0.25805 0.25805 0.60811 1.00000
  Co1 Co 0.97219 0.97219 0.83335 1.00000
  Co2 Co 0.54803 0.54803 0.68452 1.00000
  Co3 Co 0.39644 0.39644 0.98225 1.00000
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