Pr5(TaS6)2
Alexandria ALEXAlex-ID: agm005683024 · 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
A2B5C12_37_spg12
TaS2 Pr10S19 Pr2S3
2023-06-26 10:11:57.856288
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005683024).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005683024
data_agm005683024
_cell_length_a 7.12438
_cell_length_b 8.58588
_cell_length_c 9.09397
_cell_angle_alpha 105.69423
_cell_angle_beta 90.00000
_cell_angle_gamma 114.51237
_cell_volume 483.24901
_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 0.29886 0.59772 0.64385 1.00000
Pr2 Pr 0.31314 0.62628 0.16780 1.00000
Pr3 Pr 0.00000 0.00000 0.50000 1.00000
Pr4 Pr 0.68686 0.37372 0.83220 1.00000
Pr5 Pr 0.70114 0.40228 0.35615 1.00000
Ta1 Ta 0.75842 1.00000 1.00000 1.00000
Ta2 Ta 0.24158 0.00000 0.00000 1.00000
S1 S 0.99860 0.99720 0.18753 1.00000
S2 S 0.09091 0.67284 0.91789 1.00000
S3 S 0.58193 0.67284 0.91789 1.00000
S4 S 0.10210 0.70030 0.42940 1.00000
S5 S 0.59821 0.70030 0.42940 1.00000
S6 S 0.49666 0.99332 0.80544 1.00000
S7 S 0.50334 0.00668 0.19456 1.00000
S8 S 0.89790 0.29970 0.57060 1.00000
S9 S 0.40179 0.29970 0.57060 1.00000
S10 S 0.90909 0.32716 0.08211 1.00000
S11 S 0.41807 0.32716 0.08211 1.00000
S12 S 0.00140 0.00280 0.81247 1.00000
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