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Hf8NiSb2

Alexandria ALEX

Alex-ID: agm003530477 · Space group: C2/m (#12)

Basic Information

Formula
Hf8NiSb2
Alex-ID
agm003530477
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.82
ų
Cell a
4.6930
Å
Cell b
5.8501
Å
Cell c
9.3236
Å
α angle
106.51
°
β angle
104.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf8NiSb2
Hf
8.00 · 72.7%
Ni
1.00 · 9.1%
Sb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2580
eV/atom
Formation energy
-0.1481
eV/atom
Corrected total energy
-95.2848
eV
Raw total energy
-95.2848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
11.9967
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C8_19_spg12

Decomposition

Hf6NiSb2 Hf

Computed at

2022-03-16 03:35:26.011652

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: agm003530477).

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 agm003530477
data_agm003530477
_cell_length_a     4.69302
_cell_length_b     5.85014
_cell_length_c     9.32363
_cell_angle_alpha  106.51044
_cell_angle_beta   104.57657
_cell_angle_gamma  90.00000
_cell_volume       236.81810
_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 0.41338 0.50517 0.82676 1.00000
  Hf2 Hf 0.64329 0.04338 0.28659 1.00000
  Hf3 Hf 0.77241 0.66168 0.54481 1.00000
  Hf4 Hf 0.97884 0.23201 0.95768 1.00000
  Hf5 Hf 0.22759 0.33832 0.45519 1.00000
  Hf6 Hf 0.35671 0.95662 0.71341 1.00000
  Hf7 Hf 0.58662 0.49483 0.17324 1.00000
  Hf8 Hf 0.02116 0.76799 0.04232 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.81719 0.22002 0.63438 1.00000
  Sb2 Sb 0.18281 0.77998 0.36562 1.00000
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