PrNdAsI
Alexandria ALEXAlex-ID: agm005201085 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_113_spg8
Nd6As5I Nd2AsI2 Pr2AsI Nd
2022-07-10 09:09:52.035573
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005201085).
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 agm005201085
data_agm005201085
_cell_length_a 4.26567
_cell_length_b 4.26756
_cell_length_c 8.23059
_cell_angle_alpha 90.00516
_cell_angle_beta 105.00178
_cell_angle_gamma 120.00879
_cell_volume 123.81070
_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
Pr1 Pr 0.50135 0.14861 0.66540 1.00000
Nd1 Nd 0.10349 0.94969 0.06814 1.00000
As1 As 0.30672 0.55129 0.87336 1.00000
I1 I 0.96634 0.38121 0.36276 1.00000
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