Nd3Y2TmS6
Alexandria ALEXAlex-ID: agm034358302 · 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
AB2C3D6_28_spg12
NdY4S5 NdTmS2 Nd4YS5
2025-01-22 01:30:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034358302).
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 agm034358302
data_agm034358302
_cell_length_a 8.93337
_cell_length_b 8.93337
_cell_length_c 8.02483
_cell_angle_alpha 76.04758
_cell_angle_beta 103.95242
_cell_angle_gamma 154.42166
_cell_volume 267.91424
_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
Nd1 Nd 0.50000 0.50000 0.00000 1.00000
Nd2 Nd 0.16778 0.83222 0.33311 1.00000
Nd3 Nd 0.83222 0.16778 0.66689 1.00000
Y1 Y 0.16717 0.83283 0.83425 1.00000
Y2 Y 0.83283 0.16717 0.16575 1.00000
Tm1 Tm 0.50000 0.50000 0.50000 1.00000
S1 S 0.66108 0.33892 0.58997 1.00000
S2 S 0.33027 0.66973 0.92497 1.00000
S3 S 0.33892 0.66108 0.41003 1.00000
S4 S 0.99726 0.00274 0.26344 1.00000
S5 S 0.00274 0.99726 0.73656 1.00000
S6 S 0.66973 0.33027 0.07503 1.00000
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