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LaCo5

Alexandria ALEX

Alex-ID: agm005431949 · Space group: Cmmm (#65)

Basic Information

Formula
LaCo5
Alex-ID
agm005431949
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
84.55
ų
Cell a
6.1097
Å
Cell b
6.1097
Å
Cell c
3.8185
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCo5
La
1.00 · 16.7%
Co
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2617
eV/atom
Formation energy
0.2234
eV/atom
Corrected total energy
-39.2058
eV
Raw total energy
-39.2058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
5.7437
Total magnetisation
6.4722
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

LaCo Co

Computed at

2023-03-20 14:41:08.813480

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: agm005431949).

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 agm005431949
data_agm005431949
_cell_length_a     6.10974
_cell_length_b     6.10974
_cell_length_c     3.81850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.61732
_cell_volume       84.55149
_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
  Co1 Co 0.18953 0.81047 0.50000 1.00000
  Co2 Co 0.31104 0.68896 0.00000 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.68896 0.31104 0.00000 1.00000
  Co5 Co 0.81047 0.18953 0.50000 1.00000
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