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Hf7ZrBi3

Alexandria ALEX

Alex-ID: agm003584752 · Space group: P3m1 (#156)

Basic Information

Formula
Hf7ZrBi3
Alex-ID
agm003584752
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
278.78
ų
Cell a
7.1818
Å
Cell b
6.6950
Å
Cell c
6.6950
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf7ZrBi3
Hf
7.00 · 63.6%
Zr
1.00 · 9.1%
Bi
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
0.0679
eV/atom
Corrected total energy
-89.1186
eV
Raw total energy
-89.1186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_115_spg156

Decomposition

Hf2ZrBi Hf2Bi Hf

Computed at

2022-04-03 02:35:35.553343

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: agm003584752).

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 agm003584752
data_agm003584752
_cell_length_a     7.18182
_cell_length_b     6.69498
_cell_length_c     6.69498
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.78117
_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 0.11460 0.15548 0.84452 1.00000
  Hf2 Hf 0.11460 0.15548 0.31096 1.00000
  Hf3 Hf 0.14348 0.66667 0.33333 1.00000
  Hf4 Hf 0.45067 0.84408 0.15592 1.00000
  Hf5 Hf 0.45067 0.31185 0.15592 1.00000
  Hf6 Hf 0.45067 0.84408 0.68815 1.00000
  Hf7 Hf 0.11460 0.68904 0.84452 1.00000
  Zr1 Zr 0.42534 0.33333 0.66667 1.00000
  Bi1 Bi 0.78349 0.50028 0.49972 1.00000
  Bi2 Bi 0.78349 0.50028 0.00055 1.00000
  Bi3 Bi 0.78349 0.99945 0.49972 1.00000
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