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CeClO

Alexandria ALEX

Alex-ID: agm002176232 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CeClO
Alex-ID
agm002176232
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
137.35
ų
Cell a
4.0001
Å
Cell b
4.0001
Å
Cell c
10.1772
Å
α angle
78.67
°
β angle
78.67
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeClO
O
2.00 · 33.3%
Ce
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-3.3854
eV/atom
Corrected total energy
-44.6045
eV
Raw total energy
-43.1999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.6338
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC_38_spg166

Decomposition

CeClO

Computed at

2018-05-25 23:22:45

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: agm002176232).

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 agm002176232
data_agm002176232
_cell_length_a     4.00014
_cell_length_b     4.00010
_cell_length_c     10.17721
_cell_angle_alpha  78.66701
_cell_angle_beta   78.66623
_cell_angle_gamma  59.99968
_cell_volume       137.34851
_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
  O1 O 0.36282 0.36283 0.91154 1.00000
  O2 O 0.63719 0.63717 0.08846 1.00000
  Ce1 Ce 0.71594 0.71593 0.85218 1.00000
  Ce2 Ce 0.28406 0.28407 0.14781 1.00000
  Cl1 Cl 0.89093 0.89094 0.32720 1.00000
  Cl2 Cl 0.10907 0.10906 0.67281 1.00000
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