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Hf6Sb3Pb

Alexandria ALEX

Alex-ID: agm003577151 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Hf6Sb3Pb
Alex-ID
agm003577151
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
479.72
ų
Cell a
7.4044
Å
Cell b
8.4060
Å
Cell c
8.4060
Å
α angle
113.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Sb3Pb
Hf
12.00 · 60.0%
Sb
6.00 · 30.0%
Pb
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1858
eV/atom
Formation energy
-0.2087
eV/atom
Corrected total energy
-155.7672
eV
Raw total energy
-155.7672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_704_spg36

Decomposition

Hf7Sb4 Hf3Sb Pb

Computed at

2022-04-01 07:55:33.580272

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: agm003577151).

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 agm003577151
data_agm003577151
_cell_length_a     7.40437
_cell_length_b     8.40596
_cell_length_c     8.40596
_cell_angle_alpha  113.52200
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       479.72085
_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 0.11787 0.76359 0.61912 1.00000
  Hf2 Hf 0.61787 0.61912 0.76359 1.00000
  Hf3 Hf 0.30193 0.55473 0.98477 1.00000
  Hf4 Hf 0.80193 0.98477 0.55473 1.00000
  Hf5 Hf 0.27917 0.95783 0.04217 1.00000
  Hf6 Hf 0.53100 0.25814 0.74186 1.00000
  Hf7 Hf 0.03100 0.74186 0.25814 1.00000
  Hf8 Hf 0.77917 0.04217 0.95783 1.00000
  Hf9 Hf 0.30193 0.01523 0.44527 1.00000
  Hf10 Hf 0.80193 0.44527 0.01523 1.00000
  Hf11 Hf 0.11787 0.38088 0.23641 1.00000
  Hf12 Hf 0.61787 0.23641 0.38088 1.00000
  Sb1 Sb 0.47444 0.89992 0.69926 1.00000
  Sb2 Sb 0.97444 0.69926 0.89992 1.00000
  Sb3 Sb 0.29365 0.42633 0.57367 1.00000
  Sb4 Sb 0.79365 0.57367 0.42633 1.00000
  Sb5 Sb 0.97444 0.10008 0.30074 1.00000
  Sb6 Sb 0.47444 0.30074 0.10008 1.00000
  Pb1 Pb 0.09305 0.18422 0.81578 1.00000
  Pb2 Pb 0.59305 0.81578 0.18422 1.00000
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