Navigation

HEAS Data Platform · Materials Science Database

Hf12Bi5C2

Alexandria ALEX

Alex-ID: agm003370700 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Hf12Bi5C2
Alex-ID
agm003370700
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
457.84
ų
Cell a
6.8919
Å
Cell b
8.9188
Å
Cell c
8.4262
Å
α angle
105.27
°
β angle
90.00
°
γ angle
112.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf12Bi5C2
Hf
12.00 · 63.2%
Bi
5.00 · 26.3%
C
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2904
eV/atom
Formation energy
-0.0524
eV/atom
Corrected total energy
-158.2900
eV
Raw total energy
-158.2900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6933
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Hf2Bi Hf3BiC

Computed at

2022-02-06 14:27:12.908533

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: agm003370700).

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 agm003370700
data_agm003370700
_cell_length_a     6.89194
_cell_length_b     8.91884
_cell_length_c     8.42622
_cell_angle_alpha  105.26875
_cell_angle_beta   90.00000
_cell_angle_gamma  112.72881
_cell_volume       457.83595
_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 0.00232 0.00463 0.17082 1.00000
  Hf2 Hf 0.09243 0.72461 0.91977 1.00000
  Hf3 Hf 0.63218 0.72461 0.91977 1.00000
  Hf4 Hf 0.15331 0.74355 0.48859 1.00000
  Hf5 Hf 0.59024 0.74355 0.48859 1.00000
  Hf6 Hf 0.49582 0.99164 0.80572 1.00000
  Hf7 Hf 0.50418 0.00836 0.19428 1.00000
  Hf8 Hf 0.84669 0.25645 0.51141 1.00000
  Hf9 Hf 0.40976 0.25645 0.51141 1.00000
  Hf10 Hf 0.90757 0.27539 0.08023 1.00000
  Hf11 Hf 0.36782 0.27539 0.08023 1.00000
  Hf12 Hf 0.99768 0.99537 0.82918 1.00000
  Bi1 Bi 0.26578 0.53157 0.65936 1.00000
  Bi2 Bi 0.30917 0.61835 0.16000 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.69083 0.38165 0.84000 1.00000
  Bi5 Bi 0.73422 0.46843 0.34064 1.00000
  C1 C 0.73696 1.00000 1.00000 1.00000
  C2 C 0.26304 0.00000 0.00000 1.00000
Get direct link