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CrBi

Alexandria ALEX

Alex-ID: agm005498341 · Space group: Pnma (#62)

Basic Information

Formula
CrBi
Alex-ID
agm005498341
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
202.07
ų
Cell a
7.5937
Å
Cell b
4.0899
Å
Cell c
6.5061
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrBi
Cr
4.00 · 50.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5944
eV/atom
Formation energy
0.5944
eV/atom
Corrected total energy
-49.2623
eV
Raw total energy
-49.2623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
4.6561
Total magnetisation
14.6759
μB

Additional Information

Prototype ID

AB_1504_spg62

Decomposition

Bi Cr

Computed at

2023-03-20 09:57:56.440134

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: agm005498341).

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 agm005498341
data_agm005498341
_cell_length_a     7.59372
_cell_length_b     4.08994
_cell_length_c     6.50610
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99788
_cell_angle_gamma  90.00016
_cell_volume       202.06587
_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 0.07294 0.75001 0.32257 1.00000
  Cr2 Cr 0.57294 0.24999 0.17743 1.00000
  Cr3 Cr 0.92706 0.24999 0.67743 1.00000
  Cr4 Cr 0.42706 0.75001 0.82257 1.00000
  Bi1 Bi 0.71286 0.74999 0.46690 1.00000
  Bi2 Bi 0.21287 0.25001 0.03310 1.00000
  Bi3 Bi 0.28714 0.25001 0.53310 1.00000
  Bi4 Bi 0.78713 0.74999 0.96690 1.00000
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