Ca4Pa3P8
Alexandria ALEXAlex-ID: agm005706404 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C8_7_spg166
Ca2PaP3 PaP2
2023-06-29 18:33:30.747029
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706404).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005706404
data_agm005706404
_cell_length_a 8.14298
_cell_length_b 8.14298
_cell_length_c 8.61812
_cell_angle_alpha 61.80747
_cell_angle_beta 61.80747
_cell_angle_gamma 59.99998
_cell_volume 414.76675
_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
Ca2 Ca 0.35343 0.35343 0.93972 1.00000
Ca3 Ca 0.50000 0.50000 0.50000 1.00000
Ca4 Ca 0.64657 0.64657 0.06028 1.00000
Pa1 Pa 0.50000 0.00000 0.50000 1.00000
Pa2 Pa 0.00000 0.00000 0.50000 1.00000
Pa3 Pa 0.00000 0.50000 0.50000 1.00000
P1 P 0.22809 0.22809 0.31572 1.00000
P2 P 0.22189 0.74784 0.28243 1.00000
P3 P 0.74784 0.74784 0.28243 1.00000
P4 P 0.74784 0.22189 0.28243 1.00000
P5 P 0.77191 0.77191 0.68428 1.00000
P6 P 0.77811 0.25216 0.71757 1.00000
P7 P 0.25216 0.25216 0.71757 1.00000
P8 P 0.25216 0.77811 0.71757 1.00000
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