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Hf8Sn6P

Alexandria ALEX

Alex-ID: agm072550180 · Space group: R-3 (#148)

Basic Information

Formula
Hf8Sn6P
Alex-ID
agm072550180
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
331.28
ų
Cell a
7.2254
Å
Cell b
7.2254
Å
Cell c
7.2254
Å
α angle
71.94
°
β angle
71.94
°
γ angle
71.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf8Sn6P
Hf
8.00 · 53.3%
Sn
6.00 · 40.0%
P
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1087
eV/atom
Formation energy
-0.4042
eV/atom
Corrected total energy
-115.1179
eV
Raw total energy
-115.1179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_179_spg148

Decomposition

HfSn2 Hf5Sn4 HfP

Computed at

2024-10-07 03:45:31.218885

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: agm072550180).

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 agm072550180
data_agm072550180
_cell_length_a     7.22535
_cell_length_b     7.22535
_cell_length_c     7.22535
_cell_angle_alpha  71.94280
_cell_angle_beta   71.94280
_cell_angle_gamma  71.94280
_cell_volume       331.28053
_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 0.26392 0.26392 0.26392 1.00000
  Hf2 Hf 0.73608 0.73608 0.73608 1.00000
  Hf3 Hf 0.87415 0.07995 0.34267 1.00000
  Hf4 Hf 0.34267 0.87415 0.07995 1.00000
  Hf5 Hf 0.07995 0.34267 0.87415 1.00000
  Hf6 Hf 0.12585 0.92005 0.65733 1.00000
  Hf7 Hf 0.65733 0.12585 0.92005 1.00000
  Hf8 Hf 0.92005 0.65733 0.12585 1.00000
  Sn1 Sn 0.14522 0.62507 0.44759 1.00000
  Sn2 Sn 0.44759 0.14522 0.62507 1.00000
  Sn3 Sn 0.62507 0.44759 0.14522 1.00000
  Sn4 Sn 0.85478 0.37493 0.55241 1.00000
  Sn5 Sn 0.55241 0.85478 0.37493 1.00000
  Sn6 Sn 0.37493 0.55241 0.85478 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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