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Hf8SbAu2

Alexandria ALEX

Alex-ID: agm003535898 · Space group: C2/m (#12)

Basic Information

Formula
Hf8SbAu2
Alex-ID
agm003535898
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.56
ų
Cell a
5.0808
Å
Cell b
7.6418
Å
Cell c
7.6418
Å
α angle
118.69
°
β angle
100.36
°
γ angle
100.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf8SbAu2
Hf
8.00 · 72.7%
Sb
1.00 · 9.1%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2656
eV/atom
Formation energy
-0.1096
eV/atom
Corrected total energy
-91.5101
eV
Raw total energy
-91.5101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_281_spg12

Decomposition

Hf3Sb Hf2Au Hf

Computed at

2022-03-17 12:06:11.261185

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: agm003535898).

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 agm003535898
data_agm003535898
_cell_length_a     5.08079
_cell_length_b     7.64183
_cell_length_c     7.64183
_cell_angle_alpha  118.68840
_cell_angle_beta   100.35875
_cell_angle_gamma  100.35875
_cell_volume       243.56105
_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 0.88239 0.90833 0.68375 1.00000
  Hf2 Hf 0.88239 0.68375 0.90833 1.00000
  Hf3 Hf 0.30325 0.59641 0.59641 1.00000
  Hf4 Hf 0.50000 0.77251 0.22749 1.00000
  Hf5 Hf 0.50000 0.22749 0.77251 1.00000
  Hf6 Hf 0.69675 0.40359 0.40359 1.00000
  Hf7 Hf 0.11761 0.31625 0.09167 1.00000
  Hf8 Hf 0.11761 0.09167 0.31625 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.30589 0.69411 1.00000
  Au2 Au 0.00000 0.69411 0.30589 1.00000
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