Ca(Pr2Ir)2
Alexandria ALEXAlex-ID: agm003459798 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1044_spg9
Pr7Ir3 Ca5Ir Pr5Ir3
2022-02-16 07:02:48.050305
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003459798).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003459798
data_agm003459798
_cell_length_a 7.75011
_cell_length_b 7.75135
_cell_length_c 9.89581
_cell_angle_alpha 123.02509
_cell_angle_beta 108.64635
_cell_angle_gamma 84.05609
_cell_volume 470.39367
_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 0.11475 0.59141 0.48364 1.00000
Ca2 Ca 0.14228 0.11912 0.98351 1.00000
Pr1 Pr 0.84845 0.10856 0.21865 1.00000
Pr2 Pr 0.36308 0.63171 0.22605 1.00000
Pr3 Pr 0.84434 0.61241 0.72560 1.00000
Pr4 Pr 0.82406 0.00727 0.58201 1.00000
Pr5 Pr 0.46888 0.24556 0.38527 1.00000
Pr6 Pr 0.35907 0.12128 0.71840 1.00000
Pr7 Pr 0.38960 0.66744 0.88614 1.00000
Pr8 Pr 0.82456 0.50722 0.08148 1.00000
Ir1 Ir 0.61708 0.35682 0.72998 1.00000
Ir2 Ir 0.62399 0.86250 0.23038 1.00000
Ir3 Ir 0.72412 0.51804 0.37416 1.00000
Ir4 Ir 0.10572 0.40068 0.87472 1.00000
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