CsRb2NdI6
Alexandria ALEXAlex-ID: agm013444897 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_337_spg14
Rb2NdI5 Cs2RbNdI6 RbI
2025-01-06 23:07:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013444897).
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 agm013444897
data_agm013444897
_cell_length_a 8.84958
_cell_length_b 9.48685
_cell_length_c 15.46550
_cell_angle_alpha 90.00000
_cell_angle_beta 123.45302
_cell_angle_gamma 90.00000
_cell_volume 1083.30517
_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
Cs1 Cs 0.00000 0.00000 0.50000 1.00000
Cs2 Cs 0.00000 0.50000 0.00000 1.00000
Rb1 Rb 0.70850 0.90976 0.74572 1.00000
Rb2 Rb 0.70850 0.59024 0.24572 1.00000
Rb3 Rb 0.29150 0.09024 0.25428 1.00000
Rb4 Rb 0.29150 0.40976 0.75428 1.00000
Nd1 Nd 0.50000 0.00000 0.00000 1.00000
Nd2 Nd 0.50000 0.50000 0.50000 1.00000
I1 I 0.28984 0.67197 0.57391 1.00000
I2 I 0.28984 0.82803 0.07391 1.00000
I3 I 0.71016 0.32803 0.42609 1.00000
I4 I 0.71016 0.17197 0.92609 1.00000
I5 I 0.57527 0.72017 0.92009 1.00000
I6 I 0.57527 0.77983 0.42009 1.00000
I7 I 0.42473 0.27983 0.07991 1.00000
I8 I 0.42473 0.22017 0.57991 1.00000
I9 I 0.86190 0.55369 0.71691 1.00000
I10 I 0.86190 0.94631 0.21691 1.00000
I11 I 0.13810 0.44631 0.28309 1.00000
I12 I 0.13810 0.05369 0.78309 1.00000
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