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Hf8Sn5Se3

Alexandria ALEX

Alex-ID: agm009595679 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
Hf8Sn5Se3
Alex-ID
agm009595679
Elements
3
Sites
16
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
338.35
ų
Cell a
6.9683
Å
Cell b
6.9683
Å
Cell c
6.9683
Å
α angle
89.82
°
β angle
89.82
°
γ angle
89.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf8Sn5Se3
Hf
8.00 · 50.0%
Sn
5.00 · 31.3%
Se
3.00 · 18.8%

Energy & Stability

Energy above hull
0.3667
eV/atom
Formation energy
-0.3065
eV/atom
Corrected total energy
-115.0181
eV
Raw total energy
-115.0181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_32_spg221

Decomposition

HfSn2 Hf5Sn4 HfSe

Computed at

2024-03-07 23:36:03.470359

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: agm009595679).

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 agm009595679
data_agm009595679
_cell_length_a     6.96829
_cell_length_b     6.96829
_cell_length_c     6.96829
_cell_angle_alpha  89.81507
_cell_angle_beta   89.81507
_cell_angle_gamma  89.81507
_cell_volume       338.35487
_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 0.24180 0.75835 0.75835 1.00000
  Hf2 Hf 0.75835 0.75835 0.24180 1.00000
  Hf3 Hf 0.75835 0.24180 0.75835 1.00000
  Hf4 Hf 0.24111 0.24111 0.24111 1.00000
  Hf5 Hf 0.75820 0.24165 0.24165 1.00000
  Hf6 Hf 0.24165 0.24165 0.75820 1.00000
  Hf7 Hf 0.24165 0.75820 0.24165 1.00000
  Hf8 Hf 0.75889 0.75889 0.75889 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
  Sn4 Sn 0.50000 0.00000 0.50000 1.00000
  Sn5 Sn 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
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