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Hf4Co2Bi5

Alexandria ALEX

Alex-ID: agm005674626 · Space group: P2/m (#10)

Basic Information

Formula
Hf4Co2Bi5
Alex-ID
agm005674626
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
311.81
ų
Cell a
3.3579
Å
Cell b
8.6889
Å
Cell c
11.5964
Å
α angle
112.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Co2Bi5
Hf
4.00 · 36.4%
Co
2.00 · 18.2%
Bi
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.1866
eV/atom
Corrected total energy
-75.5192
eV
Raw total energy
-75.5192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_753_spg10

Decomposition

Hf4CoBi2 HfBi2 HfCoBi

Computed at

2023-06-21 12:00:22.437490

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: agm005674626).

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 agm005674626
data_agm005674626
_cell_length_a     3.35791
_cell_length_b     8.68891
_cell_length_c     11.59637
_cell_angle_alpha  112.84157
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.81015
_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 0.84982 0.54700 1.00000
  Hf2 Hf 0.50000 0.25784 0.78115 1.00000
  Hf3 Hf 0.50000 0.15018 0.45300 1.00000
  Hf4 Hf 0.50000 0.74216 0.21885 1.00000
  Co1 Co 0.00000 0.10385 0.61302 1.00000
  Co2 Co 0.00000 0.89615 0.38698 1.00000
  Bi1 Bi 0.00000 0.54449 0.35570 1.00000
  Bi2 Bi 0.00000 0.03919 0.19893 1.00000
  Bi3 Bi 0.00000 0.50000 0.00000 1.00000
  Bi4 Bi 0.00000 0.96081 0.80107 1.00000
  Bi5 Bi 0.00000 0.45551 0.64430 1.00000
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