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HfSnSb

Alexandria ALEX

Alex-ID: agm002189183 · Space group: Fddd (#70)

Basic Information

Formula
HfSnSb
Alex-ID
agm002189183
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
293.22
ų
Cell a
5.6691
Å
Cell b
5.8735
Å
Cell c
10.4477
Å
α angle
82.46
°
β angle
74.23
°
γ angle
61.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSnSb
Sb
4.00 · 33.3%
Hf
4.00 · 33.3%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.3117
eV/atom
Corrected total energy
-76.0556
eV
Raw total energy
-76.0556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0376
eV
DOS at Fermi level
6.8545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_239_spg70

Decomposition

Sn HfSb

Computed at

2018-06-18 01:16:07

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: agm002189183).

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 agm002189183
data_agm002189183
_cell_length_a     5.66909
_cell_length_b     5.87353
_cell_length_c     10.44767
_cell_angle_alpha  82.46177
_cell_angle_beta   74.22638
_cell_angle_gamma  61.14489
_cell_volume       293.21641
_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 0.80004 0.75039 0.89894 1.00000
  Sb2 Sb 0.94957 0.75039 0.60106 1.00000
  Sb3 Sb 0.19996 0.24961 0.10106 1.00000
  Sb4 Sb 0.05043 0.24961 0.39894 1.00000
  Hf1 Hf 0.24934 0.74992 0.00100 1.00000
  Hf2 Hf 0.50075 0.74992 0.49900 1.00000
  Hf3 Hf 0.75066 0.25008 0.99900 1.00000
  Hf4 Hf 0.49925 0.25008 0.50100 1.00000
  Sn1 Sn 0.54625 0.40749 0.75000 1.00000
  Sn2 Sn 0.20418 0.09164 0.75000 1.00000
  Sn3 Sn 0.45375 0.59251 0.25000 1.00000
  Sn4 Sn 0.79582 0.90836 0.25000 1.00000
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