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Ce8C4O3

Alexandria ALEX

Alex-ID: agm005698569 · Space group: C2/m (#12)

Basic Information

Formula
Ce8C4O3
Alex-ID
agm005698569
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.77
ų
Cell a
7.2023
Å
Cell b
7.1880
Å
Cell c
7.1880
Å
α angle
90.34
°
β angle
119.82
°
γ angle
119.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8C4O3
Ce
8.00 · 53.3%
C
4.00 · 26.7%
O
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-1.4082
eV/atom
Corrected total energy
-120.3638
eV
Raw total energy
-118.2570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
25.6048
Total magnetisation
1.2227
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Ce3CO2 Ce2C3 Ce

Computed at

2023-06-29 18:19:21.527407

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: agm005698569).

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 agm005698569
data_agm005698569
_cell_length_a     7.20233
_cell_length_b     7.18803
_cell_length_c     7.18803
_cell_angle_alpha  90.34419
_cell_angle_beta   119.81974
_cell_angle_gamma  119.81975
_cell_volume       263.77346
_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 0.48811 0.24301 0.24301 1.00000
  Ce2 Ce 1.00000 0.75306 0.24694 1.00000
  Ce3 Ce 0.00073 0.25092 0.25092 1.00000
  Ce4 Ce 0.50000 0.74925 0.25075 1.00000
  Ce5 Ce 0.50000 0.25075 0.74925 1.00000
  Ce6 Ce 0.99927 0.74908 0.74908 1.00000
  Ce7 Ce 0.00000 0.24694 0.75306 1.00000
  Ce8 Ce 0.51189 0.75699 0.75699 1.00000
  C1 C 0.50000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
  C4 C 0.00000 0.00000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
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