CeCl2O
Alexandria ALEXAlex-ID: agm070906716 · Space group: P4_332 (#212)
Basic Information
Formula
CeCl2O
Alex-ID
agm070906716
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,572.95
ų
Cell a
11.6298
Å
Cell b
11.6298
Å
Cell c
11.6298
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CeCl2O
Ce
12.00 · 25.0%
Cl
24.00 · 50.0%
O
12.00 · 25.0%
Energy & Stability
Energy above hull
0.1066
eV/atom
Formation energy
-2.8643
eV/atom
Corrected total energy
-298.2829
eV
Raw total energy
-289.8554
eV
Electronic Structure
Indirect band gap
1.6839
eV
Direct band gap
1.6839
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0003
μB
Additional Information
Prototype ID
ABC2_11072_spg212
Decomposition
CeCl4 CeO2
Computed at
2024-08-18 07:39:11.922638
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: agm070906716).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm070906716
data_agm070906716
_cell_length_a 11.62979
_cell_length_b 11.62979
_cell_length_c 11.62979
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1572.95083
_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 0.62500 0.23343 0.01657 1.00000
Ce2 Ce 0.87500 0.76657 0.51657 1.00000
Ce3 Ce 0.37500 0.73343 0.48343 1.00000
Ce4 Ce 0.12500 0.26657 0.98343 1.00000
Ce5 Ce 0.01657 0.62500 0.23343 1.00000
Ce6 Ce 0.51657 0.87500 0.76657 1.00000
Ce7 Ce 0.48343 0.37500 0.73343 1.00000
Ce8 Ce 0.98343 0.12500 0.26657 1.00000
Ce9 Ce 0.23343 0.01657 0.62500 1.00000
Ce10 Ce 0.76657 0.51657 0.87500 1.00000
Ce11 Ce 0.73343 0.48343 0.37500 1.00000
Ce12 Ce 0.26657 0.98343 0.12500 1.00000
Cl1 Cl 0.60101 0.37250 0.21220 1.00000
Cl2 Cl 0.89899 0.62750 0.71220 1.00000
Cl3 Cl 0.39899 0.87250 0.28780 1.00000
Cl4 Cl 0.10101 0.12750 0.78780 1.00000
Cl5 Cl 0.21220 0.60101 0.37250 1.00000
Cl6 Cl 0.71220 0.89899 0.62750 1.00000
Cl7 Cl 0.28780 0.39899 0.87250 1.00000
Cl8 Cl 0.78780 0.10101 0.12750 1.00000
Cl9 Cl 0.37250 0.21220 0.60101 1.00000
Cl10 Cl 0.62750 0.71220 0.89899 1.00000
Cl11 Cl 0.87250 0.28780 0.39899 1.00000
Cl12 Cl 0.12750 0.78780 0.10101 1.00000
Cl13 Cl 0.62250 0.35101 0.53780 1.00000
Cl14 Cl 0.87750 0.64899 0.03780 1.00000
Cl15 Cl 0.12250 0.14899 0.46220 1.00000
Cl16 Cl 0.37750 0.85101 0.96220 1.00000
Cl17 Cl 0.85101 0.96220 0.37750 1.00000
Cl18 Cl 0.14899 0.46220 0.12250 1.00000
Cl19 Cl 0.64899 0.03780 0.87750 1.00000
Cl20 Cl 0.35101 0.53780 0.62250 1.00000
Cl21 Cl 0.46220 0.12250 0.14899 1.00000
Cl22 Cl 0.96220 0.37750 0.85101 1.00000
Cl23 Cl 0.53780 0.62250 0.35101 1.00000
Cl24 Cl 0.03780 0.87750 0.64899 1.00000
O1 O 0.62500 0.47733 0.77267 1.00000
O2 O 0.87500 0.52267 0.27267 1.00000
O3 O 0.37500 0.97733 0.72733 1.00000
O4 O 0.12500 0.02267 0.22733 1.00000
O5 O 0.77267 0.62500 0.47733 1.00000
O6 O 0.27267 0.87500 0.52267 1.00000
O7 O 0.72733 0.37500 0.97733 1.00000
O8 O 0.22733 0.12500 0.02267 1.00000
O9 O 0.47733 0.77267 0.62500 1.00000
O10 O 0.52267 0.27267 0.87500 1.00000
O11 O 0.97733 0.72733 0.37500 1.00000
O12 O 0.02267 0.22733 0.12500 1.00000
