PrSm2(TmSe2)3
Alexandria ALEXAlex-ID: agm024887938 · 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_1_spg12
PrTmSe2 SmTmSe2
2025-02-06 13:32:53
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024887938).
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 agm024887938
data_agm024887938
_cell_length_a 7.03466
_cell_length_b 7.03466
_cell_length_c 7.28407
_cell_angle_alpha 80.74993
_cell_angle_beta 99.25007
_cell_angle_gamma 59.79282
_cell_volume 294.87183
_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 0.00000 0.00000 0.50000 1.00000
Sm1 Sm 0.33378 0.33378 0.50000 1.00000
Sm2 Sm 0.66622 0.66622 0.50000 1.00000
Tm1 Tm 0.16383 0.16383 0.00000 1.00000
Tm2 Tm 0.83617 0.83617 0.00000 1.00000
Tm3 Tm 0.50000 0.50000 0.00000 1.00000
Se1 Se 0.42765 0.91047 0.76863 1.00000
Se2 Se 0.24896 0.75104 0.23344 1.00000
Se3 Se 0.57235 0.08953 0.23137 1.00000
Se4 Se 0.08953 0.57235 0.76863 1.00000
Se5 Se 0.75104 0.24896 0.76656 1.00000
Se6 Se 0.91047 0.42765 0.23137 1.00000
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