Ca2Ce3ThP6
Alexandria ALEXAlex-ID: agm034658349 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_562_spg12
CaCeP2 CaThP2 CeP
2025-01-19 03:26:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034658349).
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 agm034658349
data_agm034658349
_cell_length_a 9.20901
_cell_length_b 9.20901
_cell_length_c 8.23847
_cell_angle_alpha 77.44408
_cell_angle_beta 102.55592
_cell_angle_gamma 154.04877
_cell_volume 298.03740
_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 0.16722 0.83278 0.33324 1.00000
Ca2 Ca 0.83278 0.16722 0.66676 1.00000
Ce1 Ce 0.50000 0.50000 0.00000 1.00000
Ce2 Ce 0.83094 0.16906 0.16915 1.00000
Ce3 Ce 0.16906 0.83094 0.83085 1.00000
Th1 Th 0.50000 0.50000 0.50000 1.00000
P1 P 0.33584 0.66416 0.40977 1.00000
P2 P 0.33419 0.66581 0.92868 1.00000
P3 P 0.66416 0.33584 0.59023 1.00000
P4 P 0.00277 0.99723 0.75344 1.00000
P5 P 0.99723 0.00277 0.24656 1.00000
P6 P 0.66581 0.33419 0.07132 1.00000
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