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Cr8BiH4

Alexandria ALEX

Alex-ID: agm097569192 · Space group: Pm (#6)

Basic Information

Formula
Cr8BiH4
Alex-ID
agm097569192
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
133.20
ų
Cell a
2.8791
Å
Cell b
7.2944
Å
Cell c
7.2239
Å
α angle
118.60
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr8BiH4
Cr
8.00 · 61.5%
Bi
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.3407
eV/atom
Formation energy
0.2779
eV/atom
Corrected total energy
-90.2145
eV
Raw total energy
-90.2145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
9.2118
Total magnetisation
0.4141
μB

Additional Information

Prototype ID

AB4C8_886_spg6

Decomposition

Cr Bi CrH

Computed at

2025-04-29 16:50:44

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: agm097569192).

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 agm097569192
data_agm097569192
_cell_length_a     2.87912
_cell_length_b     7.29437
_cell_length_c     7.22395
_cell_angle_alpha  118.59978
_cell_angle_beta   89.99673
_cell_angle_gamma  90.00992
_cell_volume       133.20129
_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 0.23096 0.63954 0.01470 1.00000
  Cr2 Cr 0.23077 0.31941 0.40910 1.00000
  Cr3 Cr 0.73087 0.32560 0.72069 1.00000
  Cr4 Cr 0.23084 0.95078 0.62972 1.00000
  Cr5 Cr 0.73073 0.96931 0.38762 1.00000
  Cr6 Cr 0.73085 0.56335 0.30643 1.00000
  Cr7 Cr 0.73054 0.61413 0.69681 1.00000
  Cr8 Cr 0.23086 0.35072 0.01093 1.00000
  Bi1 Bi 0.73070 0.02777 0.03433 1.00000
  H1 H 0.73076 0.78089 0.56689 1.00000
  H2 H 0.73100 0.71766 0.17790 1.00000
  H3 H 0.23036 0.58688 0.51165 1.00000
  H4 H 0.23077 0.15397 0.53322 1.00000
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