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Hf6AlSb3

Alexandria ALEX

Alex-ID: agm003577181 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Hf6AlSb3
Alex-ID
agm003577181
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
465.32
ų
Cell a
7.2090
Å
Cell b
8.4424
Å
Cell c
8.4424
Å
α angle
115.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6AlSb3
Hf
12.00 · 60.0%
Al
2.00 · 10.0%
Sb
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2488
eV/atom
Formation energy
-0.2279
eV/atom
Corrected total energy
-156.2248
eV
Raw total energy
-156.2248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
13.7606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_297_spg36

Decomposition

Hf6AlSb2 Hf6Al7 HfSb

Computed at

2022-03-27 21:39:28.092385

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: agm003577181).

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 agm003577181
data_agm003577181
_cell_length_a     7.20899
_cell_length_b     8.44240
_cell_length_c     8.44240
_cell_angle_alpha  115.09252
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       465.32262
_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 0.10806 0.76849 0.62286 1.00000
  Hf2 Hf 0.60806 0.62286 0.76849 1.00000
  Hf3 Hf 0.30672 0.55891 0.99257 1.00000
  Hf4 Hf 0.80672 0.99257 0.55891 1.00000
  Hf5 Hf 0.29881 0.95243 0.04757 1.00000
  Hf6 Hf 0.52728 0.25997 0.74003 1.00000
  Hf7 Hf 0.02728 0.74003 0.25997 1.00000
  Hf8 Hf 0.79881 0.04757 0.95243 1.00000
  Hf9 Hf 0.30672 0.00743 0.44109 1.00000
  Hf10 Hf 0.80672 0.44109 0.00743 1.00000
  Hf11 Hf 0.10806 0.37714 0.23151 1.00000
  Hf12 Hf 0.60806 0.23151 0.37714 1.00000
  Al1 Al 0.10890 0.17263 0.82737 1.00000
  Al2 Al 0.60890 0.82737 0.17263 1.00000
  Sb1 Sb 0.47268 0.90472 0.70128 1.00000
  Sb2 Sb 0.97268 0.70128 0.90472 1.00000
  Sb3 Sb 0.27544 0.42046 0.57954 1.00000
  Sb4 Sb 0.77544 0.57954 0.42046 1.00000
  Sb5 Sb 0.97268 0.09528 0.29872 1.00000
  Sb6 Sb 0.47268 0.29872 0.09528 1.00000
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