Navigation

HEAS Data Platform · Materials Science Database

CrBi3O7

Alexandria ALEX

Alex-ID: agm005969922 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
CrBi3O7
Alex-ID
agm005969922
Elements
3
Sites
22
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
307.11
ų
Cell a
6.5630
Å
Cell b
6.5630
Å
Cell c
7.4753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrBi3O7
Cr
2.00 · 9.1%
Bi
6.00 · 27.3%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-1.6994
eV/atom
Corrected total energy
-149.3348
eV
Raw total energy
-135.4768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
7.1767
Total magnetisation
3.3076
μB

Additional Information

Prototype ID

AB3C7_4_spg20

Decomposition

Cr(Bi7O12)2 Cr2(Bi2O5)3 Cr2O3

Computed at

2023-08-12 05:49:29.703925

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: agm005969922).

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 agm005969922
data_agm005969922
_cell_length_a     6.56298
_cell_length_b     6.56298
_cell_length_c     7.47534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.48306
_cell_volume       307.10934
_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 0.99804 0.99804 0.50000 1.00000
  Cr2 Cr 0.00196 0.00196 0.00000 1.00000
  Bi1 Bi 0.46343 0.46343 0.50000 1.00000
  Bi2 Bi 0.53657 0.53657 0.00000 1.00000
  Bi3 Bi 0.53915 0.99921 0.25798 1.00000
  Bi4 Bi 0.46085 0.00079 0.75798 1.00000
  Bi5 Bi 0.99921 0.53915 0.74202 1.00000
  Bi6 Bi 0.00079 0.46085 0.24202 1.00000
  O1 O 0.68414 0.94235 0.53672 1.00000
  O2 O 0.31586 0.05765 0.03672 1.00000
  O3 O 0.94235 0.68414 0.46328 1.00000
  O4 O 0.05765 0.31586 0.96328 1.00000
  O5 O 0.08014 0.32241 0.53248 1.00000
  O6 O 0.91986 0.67759 0.03248 1.00000
  O7 O 0.32241 0.08014 0.46752 1.00000
  O8 O 0.67759 0.91986 0.96752 1.00000
  O9 O 0.36014 0.63986 0.25000 1.00000
  O10 O 0.63986 0.36014 0.75000 1.00000
  O11 O 0.64438 0.35562 0.25000 1.00000
  O12 O 0.35562 0.64438 0.75000 1.00000
  O13 O 0.93533 0.06467 0.25000 1.00000
  O14 O 0.06467 0.93533 0.75000 1.00000
Get direct link