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Hf10(SnPb)3

Alexandria ALEX

Alex-ID: agm005669184 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Hf10(SnPb)3
Alex-ID
agm005669184
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
360.36
ų
Cell a
5.7633
Å
Cell b
8.4971
Å
Cell c
8.4971
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf10(SnPb)3
Hf
10.00 · 62.5%
Sn
3.00 · 18.8%
Pb
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.2032
eV/atom
Corrected total energy
-125.9197
eV
Raw total energy
-125.9197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0587
eV
DOS at Fermi level
7.3710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Hf5Sn3 Pb Hf2Pb

Computed at

2023-06-19 15:06:22.317966

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: agm005669184).

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 agm005669184
data_agm005669184
_cell_length_a     5.76331
_cell_length_b     8.49708
_cell_length_c     8.49708
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.36451
_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 0.25332 0.66667 0.33333 1.00000
  Hf2 Hf 0.25332 0.33333 0.66667 1.00000
  Hf3 Hf 0.74668 0.33333 0.66667 1.00000
  Hf4 Hf 0.74668 0.66667 0.33333 1.00000
  Hf5 Hf 0.50000 0.00000 0.75453 1.00000
  Hf6 Hf 0.50000 0.75453 1.00000 1.00000
  Hf7 Hf 0.50000 0.24547 0.24547 1.00000
  Hf8 Hf 0.00000 0.00000 0.24109 1.00000
  Hf9 Hf 0.00000 0.24109 1.00000 1.00000
  Hf10 Hf 0.00000 0.75891 0.75891 1.00000
  Sn1 Sn 0.50000 0.00000 0.39084 1.00000
  Sn2 Sn 0.50000 0.39084 0.00000 1.00000
  Sn3 Sn 0.50000 0.60916 0.60916 1.00000
  Pb1 Pb 0.00000 0.00000 0.60478 1.00000
  Pb2 Pb 0.00000 0.60478 1.00000 1.00000
  Pb3 Pb 0.00000 0.39522 0.39522 1.00000
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