Navigation

HEAS Data Platform · Materials Science Database

Ho3Bi3C

Alexandria ALEX

Alex-ID: agm003545214 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Bi3C
Alex-ID
agm003545214
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.34
ų
Cell a
7.2945
Å
Cell b
7.2945
Å
Cell c
7.7122
Å
α angle
95.09
°
β angle
95.09
°
γ angle
101.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Bi3C
Ho
6.00 · 42.9%
Bi
6.00 · 42.9%
C
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2873
eV/atom
Formation energy
-0.4283
eV/atom
Corrected total energy
-75.2007
eV
Raw total energy
-75.2007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
1.4772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_305_spg12

Decomposition

HoBi C

Computed at

2022-03-23 08:53:32.513616

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: agm003545214).

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 agm003545214
data_agm003545214
_cell_length_a     7.29446
_cell_length_b     7.29446
_cell_length_c     7.71223
_cell_angle_alpha  95.09315
_cell_angle_beta   95.09315
_cell_angle_gamma  101.37140
_cell_volume       398.33671
_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
  Ho1 Ho 0.90087 0.90087 0.16550 1.00000
  Ho2 Ho 0.91058 0.58997 0.74417 1.00000
  Ho3 Ho 0.58997 0.91058 0.74417 1.00000
  Ho4 Ho 0.08942 0.41003 0.25583 1.00000
  Ho5 Ho 0.41003 0.08942 0.25583 1.00000
  Ho6 Ho 0.09913 0.09913 0.83450 1.00000
  Bi1 Bi 0.55999 0.55999 0.30553 1.00000
  Bi2 Bi 0.19006 0.80994 0.50000 1.00000
  Bi3 Bi 0.80994 0.19006 0.50000 1.00000
  Bi4 Bi 0.30227 0.69773 0.00000 1.00000
  Bi5 Bi 0.69773 0.30227 0.00000 1.00000
  Bi6 Bi 0.44001 0.44001 0.69447 1.00000
  C1 C 0.85825 0.85825 0.86416 1.00000
  C2 C 0.14175 0.14175 0.13584 1.00000
Get direct link