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Hf6InSb

Alexandria ALEX

Alex-ID: agm003768596 · Space group: Pm-3 (#200)

Alexandria Database API

Basic Information

Formula
Hf6InSb
Alex-ID
agm003768596
Elements
3
Sites
8
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
174.18
ų
Cell a
7.8925
Å
Cell b
7.8976
Å
Cell c
5.5822
Å
α angle
45.00
°
β angle
45.07
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6InSb
Hf
6.00 · 75.0%
In
1.00 · 12.5%
Sb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.1670
eV/atom
Corrected total energy
-67.9489
eV
Raw total energy
-67.9489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
9.6371
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

Hf3In Hf3Sb

Computed at

2022-04-20 02:58:11.568561

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: agm003768596).

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 agm003768596
data_agm003768596
_cell_length_a     7.89247
_cell_length_b     7.89756
_cell_length_c     5.58222
_cell_angle_alpha  44.99742
_cell_angle_beta   45.07032
_cell_angle_gamma  60.01829
_cell_volume       174.17896
_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 0.99962 0.50125 0.75034 1.00000
  Hf2 Hf 0.74884 0.99992 0.75015 1.00000
  Hf3 Hf 0.49963 0.25080 0.25093 1.00000
  Hf4 Hf 0.25116 0.00008 0.24985 1.00000
  Hf5 Hf 0.00038 0.49875 0.24966 1.00000
  Hf6 Hf 0.50037 0.74920 0.74907 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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