Ca(PmPd)3
Alexandria ALEXAlex-ID: agm003545606 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_288_spg12
Pm7Pd3 Ca5Pd2 PmPd
2022-03-23 08:36:26.188401
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003545606).
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 agm003545606
data_agm003545606
_cell_length_a 7.12545
_cell_length_b 7.12545
_cell_length_c 7.25836
_cell_angle_alpha 91.04395
_cell_angle_beta 91.04395
_cell_angle_gamma 97.62215
_cell_volume 365.12531
_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 0.73788 0.73788 0.87704 1.00000
Ca2 Ca 0.26212 0.26212 0.12296 1.00000
Pm1 Pm 0.65672 0.65672 0.37358 1.00000
Pm2 Pm 0.17758 0.82242 0.50000 1.00000
Pm3 Pm 0.82242 0.17758 0.50000 1.00000
Pm4 Pm 0.24751 0.75249 0.00000 1.00000
Pm5 Pm 0.75249 0.24751 0.00000 1.00000
Pm6 Pm 0.34328 0.34328 0.62642 1.00000
Pd1 Pd 0.93750 0.93750 0.19513 1.00000
Pd2 Pd 0.99457 0.49338 0.72429 1.00000
Pd3 Pd 0.49338 0.99457 0.72429 1.00000
Pd4 Pd 0.00543 0.50662 0.27571 1.00000
Pd5 Pd 0.50662 0.00543 0.27571 1.00000
Pd6 Pd 0.06250 0.06250 0.80487 1.00000
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