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ZrCoSb4

Alexandria ALEX

Alex-ID: agm005441127 · Space group: F-43m (#216)

Basic Information

Formula
ZrCoSb4
Alex-ID
agm005441127
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
154.57
ų
Cell a
6.0239
Å
Cell b
6.0239
Å
Cell c
6.0239
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCoSb4
Zr
1.00 · 16.7%
Co
1.00 · 16.7%
Sb
4.00 · 66.7%

Energy & Stability

Energy above hull
1.1449
eV/atom
Formation energy
0.7482
eV/atom
Corrected total energy
-27.6720
eV
Raw total energy
-27.6720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9692
Total magnetisation
1.0159
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

CoSb3 ZrSb2 ZrCoSb

Computed at

2023-03-20 15:19:58.320956

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: agm005441127).

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 agm005441127
data_agm005441127
_cell_length_a     6.02393
_cell_length_b     6.02393
_cell_length_c     6.02393
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       154.56971
_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 0.75000 0.75000 0.75000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.87591 0.37470 0.37470 1.00000
  Sb2 Sb 0.37470 0.37470 0.87591 1.00000
  Sb3 Sb 0.37470 0.87591 0.37470 1.00000
  Sb4 Sb 0.37470 0.37470 0.37470 1.00000
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