CaNbSiTePd
Alexandria ALEXAlex-ID: agm002020573 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE_964_spg44
NbSiPd CaTe
2021-11-13 07:38:18.960866
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002020573).
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 agm002020573
data_agm002020573
_cell_length_a 3.87497
_cell_length_b 3.72004
_cell_length_c 14.44447
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 208.21744
_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 0.00000 0.00000 0.95201 1.00000
Ca2 Ca 0.50000 0.50000 0.45201 1.00000
Nb1 Nb 0.00000 0.50000 0.18965 1.00000
Nb2 Nb 0.50000 0.00000 0.68965 1.00000
Si1 Si 0.00000 0.50000 0.65018 1.00000
Si2 Si 0.50000 0.00000 0.15018 1.00000
Te1 Te 0.00000 0.00000 0.33980 1.00000
Te2 Te 0.50000 0.50000 0.83980 1.00000
Pd1 Pd 0.00000 0.00000 0.53678 1.00000
Pd2 Pd 0.50000 0.50000 0.03678 1.00000
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