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LaBiIO2

Alexandria ALEX

Alex-ID: agm002297673 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
LaBiIO2
Alex-ID
agm002297673
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
243.42
ų
Cell a
6.1710
Å
Cell b
6.3201
Å
Cell c
6.8187
Å
α angle
113.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBiIO2
I
2.00 · 20.0%
Bi
2.00 · 20.0%
O
4.00 · 40.0%
La
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2816
eV/atom
Formation energy
-2.1372
eV/atom
Corrected total energy
-61.9221
eV
Raw total energy
-59.1129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4232
eV
DOS at Fermi level
0.4181
Total magnetisation
1.9890
μB

Additional Information

Prototype ID

ABCD2_0_spg63

Decomposition

LaIO LaBi2IO4 Bi

Computed at

2018-10-14 18:17:15

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: agm002297673).

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 agm002297673
data_agm002297673
_cell_length_a     6.17096
_cell_length_b     6.32014
_cell_length_c     6.81867
_cell_angle_alpha  113.74575
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.42329
_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
  I1 I 0.25000 0.21087 0.48761 1.00000
  I2 I 0.75000 0.78913 0.51239 1.00000
  Bi1 Bi 0.25000 0.87825 0.83852 1.00000
  Bi2 Bi 0.75000 0.12175 0.16148 1.00000
  O1 O 0.48154 0.70892 0.97478 1.00000
  O2 O 0.01846 0.70892 0.97478 1.00000
  O3 O 0.98154 0.29108 0.02522 1.00000
  O4 O 0.51846 0.29108 0.02522 1.00000
  La1 La 0.25000 0.56814 0.18024 1.00000
  La2 La 0.75000 0.43186 0.81976 1.00000
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