Navigation

HEAS Data Platform · Materials Science Database

LuCo3

Alexandria ALEX

Alex-ID: agm005232882 · Space group: R-3m (#166)

Basic Information

Formula
LuCo3
Alex-ID
agm005232882
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
168.46
ų
Cell a
8.5396
Å
Cell b
8.5396
Å
Cell c
8.5396
Å
α angle
33.45
°
β angle
33.45
°
γ angle
33.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuCo3
Lu
3.00 · 25.0%
Co
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2308
eV/atom
Corrected total energy
-80.4470
eV
Raw total energy
-80.4470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
15.2129
Total magnetisation
-10.7786
μB

Additional Information

Prototype ID

AB3_50_spg166

Decomposition

LuCo3

Computed at

2023-04-21 13:23:04.460094

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: agm005232882).

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 agm005232882
data_agm005232882
_cell_length_a     8.53956
_cell_length_b     8.53956
_cell_length_c     8.53956
_cell_angle_alpha  33.44582
_cell_angle_beta   33.44582
_cell_angle_gamma  33.44582
_cell_volume       168.46385
_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
  Lu1 Lu 0.13979 0.13979 0.13979 1.00000
  Lu2 Lu 0.86021 0.86021 0.86021 1.00000
  Lu3 Lu 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.58404 0.07793 0.58404 1.00000
  Co2 Co 0.07793 0.58404 0.58404 1.00000
  Co3 Co 0.58404 0.58404 0.07793 1.00000
  Co4 Co 0.41596 0.92207 0.41596 1.00000
  Co5 Co 0.92207 0.41596 0.41596 1.00000
  Co6 Co 0.41596 0.41596 0.92207 1.00000
  Co7 Co 0.33509 0.33509 0.33509 1.00000
  Co8 Co 0.66491 0.66491 0.66491 1.00000
  Co9 Co 0.50000 0.50000 0.50000 1.00000
Get direct link