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Hf3ZrBi

Alexandria ALEX

Alex-ID: agm005804886 · Space group: C2/m (#12)

Basic Information

Formula
Hf3ZrBi
Alex-ID
agm005804886
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.67
ų
Cell a
3.1772
Å
Cell b
9.8924
Å
Cell c
8.1686
Å
α angle
106.79
°
β angle
101.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3ZrBi
Hf
6.00 · 60.0%
Zr
2.00 · 20.0%
Bi
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1987
eV/atom
Formation energy
0.0433
eV/atom
Corrected total energy
-84.1455
eV
Raw total energy
-84.1455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
8.2276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9029_spg12

Decomposition

Hf2ZrBi Hf

Computed at

2023-07-06 07:13:25.279387

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: agm005804886).

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 agm005804886
data_agm005804886
_cell_length_a     3.17718
_cell_length_b     9.89242
_cell_length_c     8.16856
_cell_angle_alpha  106.78611
_cell_angle_beta   101.21413
_cell_angle_gamma  90.00002
_cell_volume       240.67341
_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 0.99872 0.24980 0.99744 1.00000
  Hf2 Hf 0.00128 0.75020 0.00256 1.00000
  Hf3 Hf 0.32087 0.16911 0.64175 1.00000
  Hf4 Hf 0.67913 0.83089 0.35825 1.00000
  Hf5 Hf 0.10995 0.55320 0.21989 1.00000
  Hf6 Hf 0.89005 0.44680 0.78011 1.00000
  Zr1 Zr 0.69559 0.35478 0.39118 1.00000
  Zr2 Zr 0.30441 0.64522 0.60882 1.00000
  Bi1 Bi 0.88056 0.93800 0.76112 1.00000
  Bi2 Bi 0.11944 0.06200 0.23888 1.00000
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