Navigation

HEAS Data Platform · Materials Science Database

Cr3InO8

Alexandria ALEX

Alex-ID: agm005222424 · Space group: C2/m (#12)

Basic Information

Formula
Cr3InO8
Alex-ID
agm005222424
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.91
ų
Cell a
5.1482
Å
Cell b
5.1482
Å
Cell c
6.5390
Å
α angle
89.47
°
β angle
89.47
°
γ angle
66.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3InO8
Cr
3.00 · 25.0%
In
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1086
eV/atom
Formation energy
-1.8526
eV/atom
Corrected total energy
-93.5365
eV
Raw total energy
-81.8792
eV

Electronic Structure

Indirect band gap
0.2785
eV
Direct band gap
0.2785
eV
DOS at Fermi level
0.2026
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB3C8_37_spg12

Decomposition

Cr3In2O12 In2O3 CrO2

Computed at

2023-05-05 08:34:16.507885

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: agm005222424).

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 agm005222424
data_agm005222424
_cell_length_a     5.14823
_cell_length_b     5.14823
_cell_length_c     6.53902
_cell_angle_alpha  89.47236
_cell_angle_beta   89.47236
_cell_angle_gamma  66.48657
_cell_volume       158.91195
_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 0.64383 0.64383 0.26584 1.00000
  Cr2 Cr 0.35617 0.35617 0.73416 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  O1 O 0.78892 0.26660 0.26825 1.00000
  O2 O 0.75324 0.75324 0.05008 1.00000
  O3 O 0.73340 0.21108 0.73175 1.00000
  O4 O 0.77351 0.77351 0.45554 1.00000
  O5 O 0.21108 0.73340 0.73175 1.00000
  O6 O 0.26660 0.78892 0.26825 1.00000
  O7 O 0.22649 0.22649 0.54446 1.00000
  O8 O 0.24676 0.24676 0.94992 1.00000
Get direct link