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Ce6In2O

Alexandria ALEX

Alex-ID: agm005776839 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ce6In2O
Alex-ID
agm005776839
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
232.92
ų
Cell a
6.9057
Å
Cell b
6.9057
Å
Cell c
6.9072
Å
α angle
59.99
°
β angle
59.99
°
γ angle
60.01
°

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
0.0782
eV/atom
Formation energy
-0.8187
eV/atom
Corrected total energy
-53.4693
eV
Raw total energy
-52.7670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.7527
Total magnetisation
6.4960
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

Ce3InO Ce2In Ce

Computed at

2023-07-09 03:25:41.225182

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: agm005776839).

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 agm005776839
data_agm005776839
_cell_length_a     6.90574
_cell_length_b     6.90574
_cell_length_c     6.90717
_cell_angle_alpha  59.99328
_cell_angle_beta   59.99328
_cell_angle_gamma  60.01355
_cell_volume       232.91925
_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 0.24853 0.24853 0.75127 1.00000
  Ce2 Ce 0.24875 0.75125 0.24872 1.00000
  Ce3 Ce 0.75125 0.24875 0.75128 1.00000
  Ce4 Ce 0.75125 0.24875 0.24872 1.00000
  Ce5 Ce 0.24875 0.75125 0.75128 1.00000
  Ce6 Ce 0.75147 0.75147 0.24873 1.00000
  In1 In 0.24998 0.24998 0.24991 1.00000
  In2 In 0.75002 0.75002 0.75009 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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