Nb(PdI4)2
Alexandria ALEXAlex-ID: agm006004367 · 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
AB2C8_1363_spg12
PdI2 NbI4
2023-09-27 16:57:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006004367).
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 agm006004367
data_agm006004367
_cell_length_a 11.07789
_cell_length_b 7.93449
_cell_length_c 8.07931
_cell_angle_alpha 99.22864
_cell_angle_beta 90.00000
_cell_angle_gamma 134.27352
_cell_volume 495.55967
_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
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
Pd1 Pd 0.88080 0.76160 0.61691 1.00000
Pd2 Pd 0.11920 0.23840 0.38309 1.00000
I1 I 0.97402 0.31091 0.15609 1.00000
I2 I 0.33689 0.31091 0.15609 1.00000
I3 I 0.02598 0.68909 0.84391 1.00000
I4 I 0.36092 0.72185 0.50946 1.00000
I5 I 0.66311 0.68909 0.84391 1.00000
I6 I 0.87241 0.74483 0.27144 1.00000
I7 I 0.12759 0.25517 0.72856 1.00000
I8 I 0.63908 0.27815 0.49054 1.00000
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