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Cr2CoBiH8

Alexandria ALEX

Alex-ID: agm007176576 · Space group: P-1 (#2)

Basic Information

Formula
Cr2CoBiH8
Alex-ID
agm007176576
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
104.86
ų
Cell a
3.5061
Å
Cell b
4.7495
Å
Cell c
7.0363
Å
α angle
86.28
°
β angle
85.24
°
γ angle
63.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2CoBiH8
Cr
2.00 · 16.7%
Co
1.00 · 8.3%
Bi
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2448
eV/atom
Formation energy
0.1810
eV/atom
Corrected total energy
-53.9980
eV
Raw total energy
-53.9980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
4.8348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_929_spg12

Decomposition

BiH9 CoH CrH BiH2

Computed at

2024-07-09 21:06:13.142241

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: agm007176576).

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 agm007176576
data_agm007176576
_cell_length_a     3.50613
_cell_length_b     4.74947
_cell_length_c     7.03627
_cell_angle_alpha  86.28023
_cell_angle_beta   85.23779
_cell_angle_gamma  63.96451
_cell_volume       104.86326
_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
  Cr1 Cr 0.25008 0.42872 0.11505 1.00000
  Cr2 Cr 0.74992 0.57128 0.88495 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  H1 H 0.34904 0.12947 0.26967 1.00000
  H2 H 0.58405 0.03335 0.14575 1.00000
  H3 H 0.65096 0.87053 0.73033 1.00000
  H4 H 0.80456 0.35277 0.10834 1.00000
  H5 H 0.19544 0.64723 0.89166 1.00000
  H6 H 0.15556 0.79463 0.19132 1.00000
  H7 H 0.84444 0.20537 0.80868 1.00000
  H8 H 0.41595 0.96665 0.85425 1.00000
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