Nd3Sm(TmS3)2
Alexandria ALEXAlex-ID: agm044168146 · 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_498_spg12
SmTmS2 NdTmS2 Nd2SmS3
2025-02-28 20:54:25
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044168146).
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 agm044168146
data_agm044168146
_cell_length_a 8.91419
_cell_length_b 8.91419
_cell_length_c 8.03656
_cell_angle_alpha 76.84893
_cell_angle_beta 103.15107
_cell_angle_gamma 154.36203
_cell_volume 268.68759
_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 0.50000 1.00000
Nd2 Nd 0.16289 0.83711 0.33489 1.00000
Nd3 Nd 0.83711 0.16289 0.66511 1.00000
Sm1 Sm 0.50000 0.50000 0.00000 1.00000
Tm1 Tm 0.83354 0.16646 0.16802 1.00000
Tm2 Tm 0.16646 0.83354 0.83198 1.00000
S1 S 0.32964 0.67036 0.92828 1.00000
S2 S 0.66886 0.33114 0.60057 1.00000
S3 S 0.67036 0.32964 0.07172 1.00000
S4 S 0.00715 0.99285 0.75762 1.00000
S5 S 0.99285 0.00715 0.24238 1.00000
S6 S 0.33114 0.66886 0.39943 1.00000
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