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Hf6Nb8Bi

Alexandria ALEX

Alex-ID: agm071767564 · Space group: R-3 (#148)

Basic Information

Formula
Hf6Nb8Bi
Alex-ID
agm071767564
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
316.21
ų
Cell a
7.5352
Å
Cell b
7.5352
Å
Cell c
7.5352
Å
α angle
62.02
°
β angle
62.02
°
γ angle
62.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Nb8Bi
Hf
6.00 · 40.0%
Nb
8.00 · 53.3%
Bi
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2496
eV/atom
Formation energy
0.2103
eV/atom
Corrected total energy
-141.0048
eV
Raw total energy
-141.0048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_342_spg2

Decomposition

HfNb17 Hf2Bi Hf

Computed at

2024-10-06 20:32:29.699941

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: agm071767564).

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 agm071767564
data_agm071767564
_cell_length_a     7.53523
_cell_length_b     7.53523
_cell_length_c     7.53523
_cell_angle_alpha  62.02058
_cell_angle_beta   62.02058
_cell_angle_gamma  62.02058
_cell_volume       316.20543
_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 0.14221 0.62289 0.39606 1.00000
  Hf2 Hf 0.39606 0.14221 0.62289 1.00000
  Hf3 Hf 0.62289 0.39606 0.14221 1.00000
  Hf4 Hf 0.85779 0.37711 0.60394 1.00000
  Hf5 Hf 0.60394 0.85779 0.37711 1.00000
  Hf6 Hf 0.37711 0.60394 0.85779 1.00000
  Nb1 Nb 0.25641 0.25641 0.25641 1.00000
  Nb2 Nb 0.74359 0.74359 0.74359 1.00000
  Nb3 Nb 0.88811 0.10781 0.38346 1.00000
  Nb4 Nb 0.38346 0.88811 0.10781 1.00000
  Nb5 Nb 0.10781 0.38346 0.88811 1.00000
  Nb6 Nb 0.11189 0.89219 0.61654 1.00000
  Nb7 Nb 0.61654 0.11189 0.89219 1.00000
  Nb8 Nb 0.89219 0.61654 0.11189 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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