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Hf6InBi

Alexandria ALEX

Alex-ID: agm005751564 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Hf6InBi
Alex-ID
agm005751564
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
180.78
ų
Cell a
5.1697
Å
Cell b
6.3124
Å
Cell c
6.3124
Å
α angle
118.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6InBi
Hf
6.00 · 75.0%
In
1.00 · 12.5%
Bi
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-0.0288
eV/atom
Corrected total energy
-66.6015
eV
Raw total energy
-66.6015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
6.4065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Hf3In Hf2Bi Hf

Computed at

2023-07-24 21:45:24.462706

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: agm005751564).

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 agm005751564
data_agm005751564
_cell_length_a     5.16971
_cell_length_b     6.31240
_cell_length_c     6.31240
_cell_angle_alpha  118.64474
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.78228
_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 0.16510 0.35308 1.00000
  Hf2 Hf 0.50000 0.64692 0.83490 1.00000
  Hf3 Hf 0.00000 0.35283 0.17018 1.00000
  Hf4 Hf 0.00000 0.82982 0.64717 1.00000
  Hf5 Hf 0.00000 0.34459 0.65541 1.00000
  Hf6 Hf 0.00000 0.83991 0.16009 1.00000
  In1 In 0.50000 0.66634 0.33366 1.00000
  Bi1 Bi 0.50000 0.15449 0.84551 1.00000
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