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Ce6CN3O2

Alexandria ALEX

Alex-ID: agm040504264 · Space group: C2/m (#12)

Basic Information

Formula
Ce6CN3O2
Alex-ID
agm040504264
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.27
ų
Cell a
6.1801
Å
Cell b
6.1801
Å
Cell c
6.1974
Å
α angle
80.42
°
β angle
80.42
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6CN3O2
Ce
6.00 · 50.0%
C
1.00 · 8.3%
N
3.00 · 25.0%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.9909
eV/atom
Corrected total energy
-102.4917
eV
Raw total energy
-101.0871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8840
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ce4N3O Ce2NO Ce2C3 Ce

Computed at

2024-11-09 14:22:32.437875

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: agm040504264).

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 agm040504264
data_agm040504264
_cell_length_a     6.18008
_cell_length_b     6.18008
_cell_length_c     6.19739
_cell_angle_alpha  80.42496
_cell_angle_beta   80.42496
_cell_angle_gamma  120.01831
_cell_volume       193.26900
_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 0.58156 0.91538 0.25408 1.00000
  Ce2 Ce 0.75064 0.75064 0.74620 1.00000
  Ce3 Ce 0.41844 0.08462 0.74592 1.00000
  Ce4 Ce 0.91538 0.58156 0.25408 1.00000
  Ce5 Ce 0.24936 0.24936 0.25380 1.00000
  Ce6 Ce 0.08462 0.41844 0.74592 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  N1 N 0.83581 0.16419 0.50000 1.00000
  N2 N 0.16419 0.83581 0.50000 1.00000
  N3 N 0.50000 0.50000 0.50000 1.00000
  O1 O 0.66704 0.33296 0.00000 1.00000
  O2 O 0.33296 0.66704 0.00000 1.00000
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