Pm2Cu15Ir2
Alexandria ALEXAlex-ID: agm003301697 · 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
A2B2C15_1_spg166
PmCu5 Cu PmIr2
2022-01-17 23:30:47.625632
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003301697).
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 agm003301697
data_agm003301697
_cell_length_a 6.52327
_cell_length_b 6.52327
_cell_length_c 6.52327
_cell_angle_alpha 83.02747
_cell_angle_beta 83.02747
_cell_angle_gamma 83.02747
_cell_volume 271.88668
_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
Pm1 Pm 0.33662 0.33662 0.33662 1.00000
Pm2 Pm 0.66338 0.66338 0.66338 1.00000
Cu1 Cu 0.50000 0.00000 0.00000 1.00000
Cu2 Cu 0.00000 0.00000 0.50000 1.00000
Cu3 Cu 0.00000 0.50000 0.00000 1.00000
Cu4 Cu 0.00000 0.70959 0.29041 1.00000
Cu5 Cu 0.70959 0.29041 0.00000 1.00000
Cu6 Cu 0.29041 0.00000 0.70959 1.00000
Cu7 Cu 0.29041 0.70959 0.00000 1.00000
Cu8 Cu 0.70959 0.00000 0.29041 1.00000
Cu9 Cu 0.00000 0.29041 0.70959 1.00000
Cu10 Cu 0.15130 0.65046 0.65046 1.00000
Cu11 Cu 0.65046 0.65046 0.15130 1.00000
Cu12 Cu 0.65046 0.15130 0.65046 1.00000
Cu13 Cu 0.84870 0.34954 0.34954 1.00000
Cu14 Cu 0.34954 0.34954 0.84870 1.00000
Cu15 Cu 0.34954 0.84870 0.34954 1.00000
Ir1 Ir 0.10363 0.10363 0.10363 1.00000
Ir2 Ir 0.89637 0.89637 0.89637 1.00000
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