Ca2CeO4
Alexandria ALEXAlex-ID: agm003214218 · Space group: Pbam (#55)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_67_spg55
CeO2 CaO
2021-12-05 16:53:12.056876
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003214218).
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
@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…
# CIF generated by HEAS from Alexandria entry agm003214218
data_agm003214218
_cell_length_a 3.53494
_cell_length_b 5.84954
_cell_length_c 10.03394
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 207.47979
_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
Ca1 Ca 0.50000 0.05997 0.67781 1.00000
Ca2 Ca 0.50000 0.44003 0.17781 1.00000
Ca3 Ca 0.50000 0.55997 0.82219 1.00000
Ca4 Ca 0.50000 0.94003 0.32219 1.00000
Ce1 Ce 0.00000 0.00000 0.00000 1.00000
Ce2 Ce 0.00000 0.50000 0.50000 1.00000
O1 O 0.00000 0.15374 0.20209 1.00000
O2 O 0.50000 0.24090 0.96119 1.00000
O3 O 0.50000 0.25910 0.46119 1.00000
O4 O 0.00000 0.34626 0.70209 1.00000
O5 O 0.00000 0.65374 0.29791 1.00000
O6 O 0.50000 0.74090 0.53881 1.00000
O7 O 0.50000 0.75910 0.03881 1.00000
O8 O 0.00000 0.84626 0.79791 1.00000
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