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HfZr(CoSb)2

Alexandria ALEX

Alex-ID: agm005454601 · Space group: R3m (#160)

Basic Information

Formula
HfZr(CoSb)2
Alex-ID
agm005454601
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
120.14
ų
Cell a
10.6144
Å
Cell b
10.6144
Å
Cell c
10.6144
Å
α angle
19.81
°
β angle
19.81
°
γ angle
19.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr(CoSb)2
Hf
1.00 · 16.7%
Zr
1.00 · 16.7%
Co
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5851
eV/atom
Formation energy
-0.1418
eV/atom
Corrected total energy
-41.8449
eV
Raw total energy
-41.8449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.3490
Total magnetisation
0.9022
μB

Additional Information

Prototype ID

ABC2D2_472_spg160

Decomposition

HfZr(CoSb)2

Computed at

2023-03-20 15:03:17.906742

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: agm005454601).

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 agm005454601
data_agm005454601
_cell_length_a     10.61437
_cell_length_b     10.61437
_cell_length_c     10.61437
_cell_angle_alpha  19.81025
_cell_angle_beta   19.81025
_cell_angle_gamma  19.81025
_cell_volume       120.13673
_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
  Hf1 Hf 0.61807 0.61807 0.61807 1.00000
  Zr1 Zr 0.11862 0.11862 0.11862 1.00000
  Co1 Co 0.73388 0.73388 0.73388 1.00000
  Co2 Co 0.23525 0.23525 0.23525 1.00000
  Sb1 Sb 0.02182 0.02182 0.02182 1.00000
  Sb2 Sb 0.52236 0.52236 0.52236 1.00000
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