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Hf5Ti2Bi5

Alexandria ALEX

Alex-ID: agm003373370 · Space group: C2/m (#12)

Basic Information

Formula
Hf5Ti2Bi5
Alex-ID
agm003373370
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.51
ų
Cell a
3.8557
Å
Cell b
7.4947
Å
Cell c
11.6015
Å
α angle
118.91
°
β angle
90.00
°
γ angle
104.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Ti2Bi5
Hf
5.00 · 41.7%
Ti
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.0914
eV/atom
Corrected total energy
-86.0589
eV
Raw total energy
-86.0589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.3748
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

Hf2Bi Ti8Bi9 HfBi

Computed at

2022-02-08 22:07:19.180646

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: agm003373370).

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 agm003373370
data_agm003373370
_cell_length_a     3.85572
_cell_length_b     7.49467
_cell_length_c     11.60150
_cell_angle_alpha  118.91273
_cell_angle_beta   90.00000
_cell_angle_gamma  104.90581
_cell_volume       280.50874
_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 0.50000 1.00000
  Hf2 Hf 0.66676 0.33353 0.00229 1.00000
  Hf3 Hf 0.61661 0.23321 0.25247 1.00000
  Hf4 Hf 0.38339 0.76679 0.74753 1.00000
  Hf5 Hf 0.33324 0.66647 0.99771 1.00000
  Ti1 Ti 0.06024 0.12048 0.77502 1.00000
  Ti2 Ti 0.93976 0.87952 0.22498 1.00000
  Bi1 Bi 0.14409 0.28818 0.47375 1.00000
  Bi2 Bi 0.71141 0.42282 0.76183 1.00000
  Bi3 Bi 0.28859 0.57718 0.23817 1.00000
  Bi4 Bi 0.85591 0.71182 0.52625 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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