Navigation

HEAS Data Platform · Materials Science Database

Ce6In2O

Alexandria ALEX

Alex-ID: agm097108426 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce6In2O
Alex-ID
agm097108426
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
228.10
ų
Cell a
4.8997
Å
Cell b
4.8997
Å
Cell c
9.5015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6In2O
Ce
6.00 · 66.7%
In
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.8778
eV/atom
Corrected total energy
-54.0007
eV
Raw total energy
-53.2984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5305
Total magnetisation
5.3710
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Ce3InO Ce2In Ce

Computed at

2025-04-08 14:03:56

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: agm097108426).

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 agm097108426
data_agm097108426
_cell_length_a     4.89971
_cell_length_b     4.89971
_cell_length_c     9.50148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.10345
_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
  Ce1 Ce 0.00000 0.00000 0.76574 1.00000
  Ce2 Ce 0.00000 0.00000 0.23426 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Ce4 Ce 0.00000 0.50000 0.00000 1.00000
  Ce5 Ce 0.50000 0.00000 0.50000 1.00000
  Ce6 Ce 0.50000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.75007 1.00000
  In2 In 0.50000 0.50000 0.24993 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
Get direct link