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Hf2CuSb

Alexandria ALEX

Alex-ID: agm002823656 · Space group: I-42d (#122)

Basic Information

Formula
Hf2CuSb
Alex-ID
agm002823656
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
166.32
ų
Cell a
7.4958
Å
Cell b
7.4958
Å
Cell c
6.0709
Å
α angle
51.88
°
β angle
51.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2CuSb
Sb
2.00 · 25.0%
Hf
4.00 · 50.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4094
eV/atom
Formation energy
0.0181
eV/atom
Corrected total energy
-56.2334
eV
Raw total energy
-56.2334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Hf3Cu8 Hf5CuSb3 Hf6CuSb2

Computed at

2023-03-25 08:55:40.308051

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: agm002823656).

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 agm002823656
data_agm002823656
_cell_length_a     7.49583
_cell_length_b     7.49583
_cell_length_c     6.07089
_cell_angle_alpha  51.87648
_cell_angle_beta   51.87648
_cell_angle_gamma  90.00000
_cell_volume       166.31793
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Hf1 Hf 0.59845 0.12500 0.25000 1.00000
  Hf2 Hf 0.15155 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.40155 0.75000 1.00000
  Hf4 Hf 0.87500 0.84845 0.75000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
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