Ac2TmPdS5
Alexandria ALEXAlex-ID: agm005159472 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_248_spg36
Pd4S AcPd3S4 Ac2S3 AcTmS3
2023-01-19 13:52:52.323538
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159472).
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 agm005159472
data_agm005159472
_cell_length_a 4.00376
_cell_length_b 8.73616
_cell_length_c 12.38408
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.24698
_cell_volume 421.63819
_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
Ac1 Ac 0.88450 0.76901 0.84282 1.00000
Ac2 Ac 0.12552 0.25104 0.69671 1.00000
Ac3 Ac 0.11550 0.23099 0.34282 1.00000
Ac4 Ac 0.87448 0.74896 0.19671 1.00000
Tm1 Tm 0.82129 0.64257 0.52152 1.00000
Tm2 Tm 0.17871 0.35743 0.02152 1.00000
Pd1 Pd 0.55132 0.10263 0.92852 1.00000
Pd2 Pd 0.44868 0.89737 0.42852 1.00000
S1 S 0.33858 0.67716 0.01858 1.00000
S2 S 0.69603 0.39206 0.86768 1.00000
S3 S 0.49986 0.99971 0.74785 1.00000
S4 S 0.30697 0.61393 0.67427 1.00000
S5 S 0.98066 0.96132 0.52602 1.00000
S6 S 0.66142 0.32284 0.51858 1.00000
S7 S 0.30397 0.60794 0.36768 1.00000
S8 S 0.50014 0.00029 0.24785 1.00000
S9 S 0.69303 0.38607 0.17427 1.00000
S10 S 0.01934 0.03868 0.02602 1.00000
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