CaCe2(ZrP2)3
Alexandria ALEXAlex-ID: agm034672657 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
CaCe3(ZrP2)4 Ca2Ce(ZrP2)3
2025-04-01 15:43:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034672657).
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 agm034672657
data_agm034672657
_cell_length_a 8.76281
_cell_length_b 8.76281
_cell_length_c 7.86839
_cell_angle_alpha 75.83449
_cell_angle_beta 104.16551
_cell_angle_gamma 154.46672
_cell_volume 252.09461
_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 0.50000 0.50000 1.00000
Ce1 Ce 0.16553 0.83447 0.82936 1.00000
Ce2 Ce 0.83447 0.16553 0.17064 1.00000
Zr1 Zr 0.50000 0.50000 0.00000 1.00000
Zr2 Zr 0.16492 0.83508 0.32986 1.00000
Zr3 Zr 0.83508 0.16492 0.67014 1.00000
P1 P 0.67122 0.32878 0.57087 1.00000
P2 P 0.33762 0.66238 0.90791 1.00000
P3 P 0.32878 0.67122 0.42913 1.00000
P4 P 0.00394 0.99606 0.23785 1.00000
P5 P 0.99606 0.00394 0.76215 1.00000
P6 P 0.66238 0.33762 0.09209 1.00000
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