Navigation

HEAS Data Platform · Materials Science Database

Zr12Co6Sb

Alexandria ALEX

Alex-ID: agm006131122 · Space group: Im-3 (#204)

Basic Information

Formula
Zr12Co6Sb
Alex-ID
agm006131122
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
368.16
ų
Cell a
7.8202
Å
Cell b
7.8202
Å
Cell c
7.8202
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr12Co6Sb
Zr
12.00 · 63.2%
Co
6.00 · 31.6%
Sb
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.2544
eV/atom
Corrected total energy
-154.2771
eV
Raw total energy
-154.2771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9797
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB6C12_79_spg148

Decomposition

Zr6CoSb2 Zr7Co3 ZrCo

Computed at

2023-08-25 17:12:48.138983

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: agm006131122).

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 agm006131122
data_agm006131122
_cell_length_a     7.82020
_cell_length_b     7.82020
_cell_length_c     7.82020
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       368.15541
_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
  Zr1 Zr 0.30012 0.11312 0.81300 1.00000
  Zr2 Zr 0.30012 0.48712 0.18700 1.00000
  Zr3 Zr 0.69988 0.51288 0.81300 1.00000
  Zr4 Zr 0.69988 0.88688 0.18700 1.00000
  Zr5 Zr 0.11312 0.81300 0.30012 1.00000
  Zr6 Zr 0.48712 0.18700 0.30012 1.00000
  Zr7 Zr 0.51288 0.81300 0.69988 1.00000
  Zr8 Zr 0.88688 0.18700 0.69988 1.00000
  Zr9 Zr 0.81300 0.30012 0.11312 1.00000
  Zr10 Zr 0.18700 0.30012 0.48712 1.00000
  Zr11 Zr 0.81300 0.69988 0.51288 1.00000
  Zr12 Zr 0.18700 0.69988 0.88688 1.00000
  Co1 Co 0.36458 0.50000 0.86458 1.00000
  Co2 Co 0.63542 0.50000 0.13542 1.00000
  Co3 Co 0.50000 0.86458 0.36458 1.00000
  Co4 Co 0.50000 0.13542 0.63542 1.00000
  Co5 Co 0.86458 0.36458 0.50000 1.00000
  Co6 Co 0.13542 0.63542 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Get direct link