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BiH7C2

Alexandria ALEX

Alex-ID: agm006201513 · Space group: P1 (#1)

Basic Information

Formula
BiH7C2
Alex-ID
agm006201513
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
150.03
ų
Cell a
8.6767
Å
Cell b
8.0223
Å
Cell c
7.1141
Å
α angle
155.57
°
β angle
47.44
°
γ angle
125.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiH7C2
H
7.00 · 70.0%
C
2.00 · 20.0%
Bi
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1783
eV/atom
Formation energy
-0.1505
eV/atom
Corrected total energy
-46.5115
eV
Raw total energy
-46.5115
eV

Electronic Structure

Indirect band gap
0.0912
eV
Direct band gap
0.2554
eV
DOS at Fermi level
0.9115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_610_spg8

Decomposition

H4C Bi C

Computed at

2023-10-25 13:44:41

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: agm006201513).

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 agm006201513
data_agm006201513
_cell_length_a     8.67668
_cell_length_b     8.02235
_cell_length_c     7.11415
_cell_angle_alpha  155.56722
_cell_angle_beta   47.44396
_cell_angle_gamma  125.69471
_cell_volume       150.02905
_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
  H1 H 0.27691 0.80596 0.84607 1.00000
  H2 H 0.72389 0.83480 0.98761 1.00000
  H3 H 0.52285 0.50155 0.83514 1.00000
  H4 H 0.16789 0.28150 0.33121 1.00000
  H5 H 0.54112 0.89852 0.39443 1.00000
  H6 H 0.38453 0.25634 0.29026 1.00000
  H7 H 0.73696 0.47276 0.79218 1.00000
  C1 C 0.24015 0.12684 0.23650 1.00000
  C2 C 0.63131 0.67672 0.00193 1.00000
  Bi1 Bi 0.00679 0.20240 0.75285 1.00000
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