Na4Hf3Te8Pd
Alexandria ALEXAlex-ID: agm004732100 · 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
AB3C4D8_70_spg166
Na2HfTe3 Te2Pd HfPd3 HfTe2
2023-02-04 19:24:15.936502
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004732100).
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 agm004732100
data_agm004732100
_cell_length_a 8.31209
_cell_length_b 8.97766
_cell_length_c 8.31400
_cell_angle_alpha 117.62726
_cell_angle_beta 119.99242
_cell_angle_gamma 90.00000
_cell_volume 453.82972
_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
Na1 Na 0.50000 0.00000 0.00000 1.00000
Na2 Na 0.50000 0.00000 0.50000 1.00000
Na3 Na 0.00000 0.00000 0.00000 1.00000
Na4 Na 0.00000 0.00000 0.50000 1.00000
Hf1 Hf 0.50000 0.50000 0.00000 1.00000
Hf2 Hf 0.50000 0.50000 0.50000 1.00000
Hf3 Hf 0.00000 0.50000 0.50000 1.00000
Te1 Te 0.23599 0.71333 0.97768 1.00000
Te2 Te 0.23610 0.71339 0.47221 1.00000
Te3 Te 0.25891 0.27706 0.51782 1.00000
Te4 Te 0.74169 0.71333 0.97768 1.00000
Te5 Te 0.25831 0.28667 0.02232 1.00000
Te6 Te 0.74109 0.72294 0.48218 1.00000
Te7 Te 0.76390 0.28661 0.52779 1.00000
Te8 Te 0.76401 0.28667 0.02232 1.00000
Pd1 Pd 0.00000 0.50000 0.00000 1.00000
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