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HEAS Data Platform · Materials Science Database

Co2Sb8Ir

Alexandria ALEX

Alex-ID: agm005999941 · Space group: C2/m (#12)

Basic Information

Formula
Co2Sb8Ir
Alex-ID
agm005999941
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.49
ų
Cell a
4.8997
Å
Cell b
8.2300
Å
Cell c
8.1053
Å
α angle
120.54
°
β angle
90.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Sb8Ir
Co
2.00 · 18.2%
Sb
8.00 · 72.7%
Ir
1.00 · 9.1%

Energy & Stability

Energy above hull
0.3427
eV/atom
Formation energy
0.1022
eV/atom
Corrected total energy
-54.9640
eV
Raw total energy
-54.9640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1786
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

Sb3Ir CoSb3 CoSb

Computed at

2023-09-26 09:41:00

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: agm005999941).

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 agm005999941
data_agm005999941
_cell_length_a     4.89972
_cell_length_b     8.23003
_cell_length_c     8.10528
_cell_angle_alpha  120.53981
_cell_angle_beta   90.46331
_cell_angle_gamma  90.00166
_cell_volume       281.49092
_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 0.24320 0.33534 0.67083 1.00000
  Co2 Co 0.75680 0.66466 0.32916 1.00000
  Sb1 Sb 0.24281 0.65659 0.31275 1.00000
  Sb2 Sb 0.75719 0.34341 0.68722 1.00000
  Sb3 Sb 0.69989 0.84369 0.15759 1.00000
  Sb4 Sb 0.30740 0.15891 0.31913 1.00000
  Sb5 Sb 0.30018 0.68596 0.84079 1.00000
  Sb6 Sb 0.30010 0.15631 0.84239 1.00000
  Sb7 Sb 0.69260 0.84109 0.68085 1.00000
  Sb8 Sb 0.69982 0.31404 0.15920 1.00000
  Ir1 Ir 1.00000 0.00000 0.99999 1.00000
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