TaV(PdS3)2
Alexandria ALEXAlex-ID: agm004979880 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_262_spg15
Ta4VS8 Ta2PdS6 V5S8 PdS
2022-08-03 03:02:41.854516
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004979880).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004979880
data_agm004979880
_cell_length_a 5.92253
_cell_length_b 8.18387
_cell_length_c 8.18387
_cell_angle_alpha 81.10842
_cell_angle_beta 83.87707
_cell_angle_gamma 83.87707
_cell_volume 388.01835
_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
Ta1 Ta 0.25000 0.89594 0.10406 1.00000
Ta2 Ta 0.75000 0.10406 0.89594 1.00000
V1 V 0.25000 0.25726 0.74274 1.00000
V2 V 0.75000 0.74274 0.25726 1.00000
Pd1 Pd 0.18768 0.76080 0.61705 1.00000
Pd2 Pd 0.31232 0.38295 0.23920 1.00000
Pd3 Pd 0.81232 0.23920 0.38295 1.00000
Pd4 Pd 0.68768 0.61705 0.76080 1.00000
S1 S 0.12049 0.97086 0.80347 1.00000
S2 S 0.37951 0.19653 0.02914 1.00000
S3 S 0.87951 0.02914 0.19653 1.00000
S4 S 0.62049 0.80347 0.97086 1.00000
S5 S 0.39603 0.87944 0.36206 1.00000
S6 S 0.10397 0.63794 0.12056 1.00000
S7 S 0.60397 0.12056 0.63794 1.00000
S8 S 0.89603 0.36206 0.87944 1.00000
S9 S 0.88363 0.68367 0.50283 1.00000
S10 S 0.61637 0.49717 0.31633 1.00000
S11 S 0.11637 0.31633 0.49717 1.00000
S12 S 0.38363 0.50283 0.68367 1.00000
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