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Ho6BiC2

Alexandria ALEX

Alex-ID: agm003500539 · Space group: C2/m (#12)

Basic Information

Formula
Ho6BiC2
Alex-ID
agm003500539
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.35
ų
Cell a
4.8585
Å
Cell b
6.9878
Å
Cell c
7.8373
Å
α angle
72.28
°
β angle
71.94
°
γ angle
69.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6BiC2
Ho
6.00 · 66.7%
Bi
1.00 · 11.1%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1967
eV/atom
Formation energy
-0.2126
eV/atom
Corrected total energy
-51.7133
eV
Raw total energy
-51.7133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4926
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_787_spg12

Decomposition

Ho3BiC Ho Ho2C

Computed at

2022-02-23 16:33:13.431816

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: agm003500539).

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 agm003500539
data_agm003500539
_cell_length_a     4.85847
_cell_length_b     6.98785
_cell_length_c     7.83731
_cell_angle_alpha  72.27549
_cell_angle_beta   71.94332
_cell_angle_gamma  69.65715
_cell_volume       231.35045
_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 0.69215 0.68093 0.93477 1.00000
  Ho2 Ho 0.30785 0.31907 0.06523 1.00000
  Ho3 Ho 0.96449 0.87942 0.19160 1.00000
  Ho4 Ho 0.32978 0.75759 0.58286 1.00000
  Ho5 Ho 0.03551 0.12058 0.80840 1.00000
  Ho6 Ho 0.67022 0.24241 0.41714 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  C1 C 0.18005 0.73306 0.90684 1.00000
  C2 C 0.81995 0.26693 0.09316 1.00000
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