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Hf8Fe2CuSb4

Alexandria ALEX

Alex-ID: agm020165077 · Space group: I-42m (#121)

Basic Information

Formula
Hf8Fe2CuSb4
Alex-ID
agm020165077
Elements
4
Sites
15
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
308.46
ų
Cell a
8.0947
Å
Cell b
8.0947
Å
Cell c
8.0947
Å
α angle
96.07
°
β angle
96.07
°
γ angle
142.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf8Fe2CuSb4
Hf
8.00 · 53.3%
Fe
2.00 · 13.3%
Cu
1.00 · 6.7%
Sb
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.4275
eV/atom
Corrected total energy
-123.6146
eV
Raw total energy
-123.6146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9840
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C4D8_128_spg121

Decomposition

Hf5CuSb3 Hf6FeSb2 HfFe2 HfSb

Computed at

2025-02-07 01:43:21

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: agm020165077).

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 agm020165077
data_agm020165077
_cell_length_a     8.09472
_cell_length_b     8.09472
_cell_length_c     8.09472
_cell_angle_alpha  96.06902
_cell_angle_beta   96.06902
_cell_angle_gamma  142.04996
_cell_volume       308.45899
_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 0.05254 0.66916 0.22096 1.00000
  Hf2 Hf 0.44820 0.83158 0.77904 1.00000
  Hf3 Hf 0.94746 0.16842 0.61662 1.00000
  Hf4 Hf 0.55180 0.33084 0.38338 1.00000
  Hf5 Hf 0.16842 0.94746 0.61662 1.00000
  Hf6 Hf 0.33084 0.55180 0.38338 1.00000
  Hf7 Hf 0.66916 0.05254 0.22096 1.00000
  Hf8 Hf 0.83158 0.44820 0.77904 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.58401 0.58401 0.70911 1.00000
  Sb2 Sb 0.87489 0.87489 0.29089 1.00000
  Sb3 Sb 0.41599 0.12511 0.00000 1.00000
  Sb4 Sb 0.12511 0.41599 0.00000 1.00000
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