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Hf10CuSnSb4

Alexandria ALEX

Alex-ID: agm021867955 · Space group: I422 (#97)

Basic Information

Formula
Hf10CuSnSb4
Alex-ID
agm021867955
Elements
4
Sites
16
Space group
I422 (#97)
Crystal system
tetragonal
Volume
338.41
ų
Cell a
8.2875
Å
Cell b
8.2875
Å
Cell c
5.5529
Å
α angle
70.39
°
β angle
109.61
°
γ angle
96.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf10CuSnSb4
Hf
10.00 · 62.5%
Cu
1.00 · 6.3%
Sn
1.00 · 6.3%
Sb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.4400
eV/atom
Corrected total energy
-131.2259
eV
Raw total energy
-131.2259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D10_21_spg97

Decomposition

Hf5Sn3 Hf10CuSn7 Hf10CuSb5 Hf6CuSb2

Computed at

2025-02-25 03:15:20

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: agm021867955).

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 agm021867955
data_agm021867955
_cell_length_a     8.28751
_cell_length_b     8.28751
_cell_length_c     5.55288
_cell_angle_alpha  70.38500
_cell_angle_beta   109.61500
_cell_angle_gamma  96.46644
_cell_volume       338.40809
_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 0.70612 0.14326 0.53888 1.00000
  Hf2 Hf 0.29413 0.85656 0.97628 1.00000
  Hf3 Hf 0.14326 0.70612 0.46112 1.00000
  Hf4 Hf 0.85656 0.29413 0.02372 1.00000
  Hf5 Hf 0.14328 0.29417 0.68183 1.00000
  Hf6 Hf 0.85674 0.70609 0.83300 1.00000
  Hf7 Hf 0.70609 0.85674 0.16700 1.00000
  Hf8 Hf 0.29417 0.14328 0.31817 1.00000
  Hf9 Hf 0.49978 0.49978 0.00000 1.00000
  Hf10 Hf 0.49999 0.49999 0.50000 1.00000
  Cu1 Cu 0.00001 0.00001 0.00000 1.00000
  Sn1 Sn 0.00010 0.00010 0.50000 1.00000
  Sb1 Sb 0.17033 0.49990 0.08509 1.00000
  Sb2 Sb 0.82956 0.50001 0.41485 1.00000
  Sb3 Sb 0.49990 0.17033 0.91491 1.00000
  Sb4 Sb 0.50001 0.82956 0.58515 1.00000
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