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Co3Sb

Alexandria ALEX

Alex-ID: agm005496881 · Space group: Pm-3n (#223)

Basic Information

Formula
Co3Sb
Alex-ID
agm005496881
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
106.71
ų
Cell a
4.7432
Å
Cell b
4.7432
Å
Cell c
4.7432
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Sb
Co
6.00 · 75.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2483
eV/atom
Formation energy
0.1719
eV/atom
Corrected total energy
-49.6119
eV
Raw total energy
-49.6119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5933
Total magnetisation
8.4846
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

CoSb Co

Computed at

2023-03-18 18:20:02.271291

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: agm005496881).

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 agm005496881
data_agm005496881
_cell_length_a     4.74320
_cell_length_b     4.74320
_cell_length_c     4.74320
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.71239
_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
  Co1 Co 0.75000 0.50000 0.00000 1.00000
  Co2 Co 0.25000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.75000 0.50000 1.00000
  Co4 Co 0.00000 0.25000 0.50000 1.00000
  Co5 Co 0.50000 0.00000 0.25000 1.00000
  Co6 Co 0.50000 0.00000 0.75000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
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