Navigation

HEAS Data Platform · Materials Science Database

LaCo2

Alexandria ALEX

Alex-ID: agm005462978 · Space group: Pnnm (#58)

Basic Information

Formula
LaCo2
Alex-ID
agm005462978
Elements
2
Sites
6
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
108.67
ų
Cell a
2.9899
Å
Cell b
4.9379
Å
Cell c
7.3602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.5658
eV/atom
Formation energy
0.4893
eV/atom
Corrected total energy
-35.4144
eV
Raw total energy
-35.4144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.7673
Total magnetisation
4.6678
μB

Additional Information

Prototype ID

AB2_2822_spg58

Decomposition

LaCo Co

Computed at

2023-03-20 14:25:40.827667

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: agm005462978).

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 agm005462978
data_agm005462978
_cell_length_a     2.98995
_cell_length_b     4.93795
_cell_length_c     7.36016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       108.66688
_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
  La2 La 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.21467 0.00000 0.36840 1.00000
  Co2 Co 0.28533 0.50000 0.86840 1.00000
  Co3 Co 0.71467 0.50000 0.13160 1.00000
  Co4 Co 0.78533 0.00000 0.63160 1.00000
Get direct link