CaCe3(HfP2)4
Alexandria ALEXAlex-ID: agm047397950 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
CaCe3(HfP2)4
2024-12-11 21:58:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047397950).
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 agm047397950
data_agm047397950
_cell_length_a 7.80720
_cell_length_b 7.80720
_cell_length_c 7.80720
_cell_angle_alpha 59.15017
_cell_angle_beta 59.15017
_cell_angle_gamma 59.15017
_cell_volume 329.97217
_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 0.00000 0.00000 0.00000 1.00000
Ce1 Ce 0.50000 0.00000 0.50000 1.00000
Ce2 Ce 0.00000 0.50000 0.50000 1.00000
Ce3 Ce 0.50000 0.50000 0.00000 1.00000
Hf1 Hf 0.50000 0.50000 0.50000 1.00000
Hf2 Hf 0.00000 0.00000 0.50000 1.00000
Hf3 Hf 0.00000 0.50000 0.00000 1.00000
Hf4 Hf 0.50000 0.00000 0.00000 1.00000
P1 P 0.75764 0.25790 0.25790 1.00000
P2 P 0.25790 0.75764 0.25790 1.00000
P3 P 0.24195 0.24195 0.24195 1.00000
P4 P 0.25790 0.25790 0.75764 1.00000
P5 P 0.74210 0.74210 0.24236 1.00000
P6 P 0.75805 0.75805 0.75805 1.00000
P7 P 0.74210 0.24236 0.74210 1.00000
P8 P 0.24236 0.74210 0.74210 1.00000
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