Navigation

HEAS Data Platform · Materials Science Database

Ce8C3O4

Alexandria ALEX

Alex-ID: agm005705107 · Space group: R-3m (#166)

Basic Information

Formula
Ce8C3O4
Alex-ID
agm005705107
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
277.35
ų
Cell a
7.1279
Å
Cell b
7.1279
Å
Cell c
7.5279
Å
α angle
61.74
°
β angle
61.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8C3O4
Ce
8.00 · 53.3%
C
3.00 · 20.0%
O
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
-1.6914
eV/atom
Corrected total energy
-120.3463
eV
Raw total energy
-117.5372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
25.0603
Total magnetisation
6.2974
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Ce3CO2 Ce2C3 Ce

Computed at

2023-06-29 18:04:00.222297

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: agm005705107).

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 agm005705107
data_agm005705107
_cell_length_a     7.12791
_cell_length_b     7.12791
_cell_length_c     7.52787
_cell_angle_alpha  61.74251
_cell_angle_beta   61.74251
_cell_angle_gamma  60.00000
_cell_volume       277.35163
_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 0.24212 0.24212 0.27363 1.00000
  Ce2 Ce 0.24333 0.74649 0.26370 1.00000
  Ce3 Ce 0.74649 0.74649 0.26370 1.00000
  Ce4 Ce 0.74649 0.24333 0.26370 1.00000
  Ce5 Ce 0.75788 0.75788 0.72637 1.00000
  Ce6 Ce 0.75667 0.25351 0.73630 1.00000
  Ce7 Ce 0.25351 0.25351 0.73630 1.00000
  Ce8 Ce 0.25351 0.75667 0.73630 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.36001 0.36001 0.91997 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
  O4 O 0.63999 0.63999 0.08003 1.00000
Get direct link