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Hf2Bi

Alexandria ALEX

Alex-ID: agm005260029 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Bi
Alex-ID
agm005260029
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.81
ų
Cell a
5.8169
Å
Cell b
5.8169
Å
Cell c
7.3556
Å
α angle
67.65
°
β angle
67.65
°
γ angle
38.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Bi
Hf
4.00 · 66.7%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1580
eV/atom
Corrected total energy
-48.5237
eV
Raw total energy
-48.5237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0841
eV
DOS at Fermi level
2.5858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_67_spg12

Decomposition

Hf2Bi

Computed at

2022-10-22 12:07:09

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: agm005260029).

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 agm005260029
data_agm005260029
_cell_length_a     5.81694
_cell_length_b     5.81694
_cell_length_c     7.35560
_cell_angle_alpha  67.64685
_cell_angle_beta   67.64685
_cell_angle_gamma  38.83003
_cell_volume       142.80627
_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 0.15037 0.15037 0.94708 1.00000
  Hf2 Hf 0.84963 0.84963 0.05292 1.00000
  Hf3 Hf 0.48292 0.48292 0.26985 1.00000
  Hf4 Hf 0.51708 0.51708 0.73015 1.00000
  Bi1 Bi 0.83010 0.83010 0.63072 1.00000
  Bi2 Bi 0.16990 0.16990 0.36928 1.00000
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