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Hf5(SbP)2

Alexandria ALEX

Alex-ID: agm009698034 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Hf5(SbP)2
Alex-ID
agm009698034
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
361.53
ų
Cell a
7.9522
Å
Cell b
7.9522
Å
Cell c
7.1087
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5(SbP)2
Hf
10.00 · 55.6%
Sb
4.00 · 22.2%
P
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-0.8204
eV/atom
Corrected total energy
-152.4308
eV
Raw total energy
-152.4308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
7.6349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Hf6Sb2P Hf2P Hf2SbP

Computed at

2024-03-31 15:21:44

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: agm009698034).

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 agm009698034
data_agm009698034
_cell_length_a     7.95221
_cell_length_b     7.95221
_cell_length_c     7.10871
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.46496
_cell_volume       361.52717
_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 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.27198 0.03798 0.16003 1.00000
  Hf4 Hf 0.96202 0.72802 0.83997 1.00000
  Hf5 Hf 0.46202 0.22802 0.66003 1.00000
  Hf6 Hf 0.77198 0.53798 0.33997 1.00000
  Hf7 Hf 0.72802 0.96202 0.83997 1.00000
  Hf8 Hf 0.03798 0.27198 0.16003 1.00000
  Hf9 Hf 0.53798 0.77198 0.33997 1.00000
  Hf10 Hf 0.22802 0.46202 0.66003 1.00000
  Sb1 Sb 0.70673 0.29327 0.00000 1.00000
  Sb2 Sb 0.20673 0.79327 0.50000 1.00000
  Sb3 Sb 0.29327 0.70673 0.00000 1.00000
  Sb4 Sb 0.79327 0.20673 0.50000 1.00000
  P1 P 0.36028 0.36028 0.36275 1.00000
  P2 P 0.63972 0.63972 0.63725 1.00000
  P3 P 0.13972 0.13972 0.86275 1.00000
  P4 P 0.86028 0.86028 0.13725 1.00000
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