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BiH6C

Alexandria ALEX

Alex-ID: agm076232026 · Space group: P1 (#1)

Basic Information

Formula
BiH6C
Alex-ID
agm076232026
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
150.62
ų
Cell a
4.4064
Å
Cell b
4.3888
Å
Cell c
8.3732
Å
α angle
77.97
°
β angle
72.77
°
γ angle
91.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiH6C
Bi
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2223
eV/atom
Formation energy
-0.0285
eV/atom
Corrected total energy
-32.7716
eV
Raw total energy
-32.7716
eV

Electronic Structure

Indirect band gap
0.2819
eV
Direct band gap
0.9399
eV
DOS at Fermi level
0.0063
Total magnetisation
1.0037
μB

Additional Information

Prototype ID

ABC6_3_spg12

Decomposition

H4C BiH2

Computed at

2025-06-26 14:44:12

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: agm076232026).

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 agm076232026
data_agm076232026
_cell_length_a     4.40639
_cell_length_b     4.38877
_cell_length_c     8.37318
_cell_angle_alpha  77.97330
_cell_angle_beta   72.77010
_cell_angle_gamma  91.39956
_cell_volume       150.61989
_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
  Bi1 Bi 0.01038 0.03593 0.03536 1.00000
  H1 H 0.98463 0.60803 0.12509 1.00000
  H2 H 0.57146 0.57797 0.55446 1.00000
  H3 H 0.71205 0.96619 0.55121 1.00000
  H4 H 0.68220 0.65427 0.73268 1.00000
  H5 H 0.56997 0.02250 0.12640 1.00000
  H6 H 0.98234 0.66846 0.53220 1.00000
  C1 C 0.73697 0.71666 0.59261 1.00000
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