Navigation

HEAS Data Platform · Materials Science Database

CrBiIO2

Alexandria ALEX

Alex-ID: agm005010306 · Space group: P2_1/m (#11)

Basic Information

Formula
CrBiIO2
Alex-ID
agm005010306
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
222.75
ų
Cell a
4.1464
Å
Cell b
6.9670
Å
Cell c
7.7208
Å
α angle
92.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrBiIO2
Cr
2.00 · 20.0%
Bi
2.00 · 20.0%
I
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
-1.4580
eV/atom
Corrected total energy
-64.5220
eV
Raw total energy
-57.6868
eV

Electronic Structure

Indirect band gap
1.6139
eV
Direct band gap
1.9480
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD2_29_spg11

Decomposition

BiIO BiI3 Cr2O3 Bi

Computed at

2022-07-04 21:09:06.462555

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: agm005010306).

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 agm005010306
data_agm005010306
_cell_length_a     4.14642
_cell_length_b     6.96702
_cell_length_c     7.72082
_cell_angle_alpha  92.91889
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.75096
_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 0.25000 0.54733 0.86896 1.00000
  Cr2 Cr 0.75000 0.45267 0.13104 1.00000
  Bi1 Bi 0.25000 0.68820 0.39468 1.00000
  Bi2 Bi 0.75000 0.31180 0.60532 1.00000
  I1 I 0.25000 0.97959 0.76426 1.00000
  I2 I 0.75000 0.02041 0.23574 1.00000
  O1 O 0.75000 0.53498 0.39084 1.00000
  O2 O 0.25000 0.46502 0.60916 1.00000
  O3 O 0.75000 0.48371 0.86532 1.00000
  O4 O 0.25000 0.51629 0.13468 1.00000
Get direct link