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Hf3(Zr4Bi)2

Alexandria ALEX

Alex-ID: agm003356643 · Space group: C2/m (#12)

Basic Information

Formula
Hf3(Zr4Bi)2
Alex-ID
agm003356643
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.39
ų
Cell a
5.6656
Å
Cell b
8.2570
Å
Cell c
8.2977
Å
α angle
119.84
°
β angle
77.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(Zr4Bi)2
Hf
3.00 · 23.1%
Zr
8.00 · 61.5%
Bi
2.00 · 15.4%

Energy & Stability

Energy above hull
0.2425
eV/atom
Formation energy
0.0862
eV/atom
Corrected total energy
-104.8873
eV
Raw total energy
-104.8873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
12.7572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_172_spg12

Decomposition

Zr3Bi HfZr2 Hf

Computed at

2022-02-03 15:42:12.424615

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: agm003356643).

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 agm003356643
data_agm003356643
_cell_length_a     5.66558
_cell_length_b     8.25701
_cell_length_c     8.29768
_cell_angle_alpha  119.83800
_cell_angle_beta   77.69520
_cell_angle_gamma  90.00000
_cell_volume       326.39424
_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 0.00000 0.00000 1.00000
  Hf2 Hf 1.00000 0.17918 1.00000 1.00000
  Hf3 Hf 0.00000 0.82082 0.00000 1.00000
  Zr1 Zr 0.08608 0.58468 0.16936 1.00000
  Zr2 Zr 0.91392 0.41532 0.83064 1.00000
  Zr3 Zr 0.82656 0.18199 0.36397 1.00000
  Zr4 Zr 0.17344 0.81801 0.63603 1.00000
  Zr5 Zr 0.46824 0.57111 0.77348 1.00000
  Zr6 Zr 0.46824 0.20237 0.77348 1.00000
  Zr7 Zr 0.53176 0.79763 0.22652 1.00000
  Zr8 Zr 0.53176 0.42889 0.22652 1.00000
  Bi1 Bi 0.29748 0.22616 0.45233 1.00000
  Bi2 Bi 0.70252 0.77384 0.54767 1.00000
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