Pm3Tm8Sc3
Alexandria ALEXAlex-ID: agm005691204 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_60_spg71
PmTm8 PmTm2 Sc
2023-06-29 11:12:37.026551
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691204).
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 agm005691204
data_agm005691204
_cell_length_a 5.37738
_cell_length_b 10.15170
_cell_length_c 10.15169
_cell_angle_alpha 55.94159
_cell_angle_beta 74.64188
_cell_angle_gamma 74.64189
_cell_volume 437.98633
_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
Pm1 Pm 0.50000 0.00000 0.00000 1.00000
Pm2 Pm 1.00000 0.73966 0.26034 1.00000
Pm3 Pm 0.00000 0.26034 0.73966 1.00000
Tm1 Tm 0.62425 0.12032 0.63117 1.00000
Tm2 Tm 0.37575 0.87968 0.36883 1.00000
Tm3 Tm 0.62425 0.63117 0.12032 1.00000
Tm4 Tm 0.37575 0.36883 0.87968 1.00000
Tm5 Tm 0.79826 0.86001 0.54347 1.00000
Tm6 Tm 0.20174 0.13999 0.45653 1.00000
Tm7 Tm 0.79826 0.54347 0.86001 1.00000
Tm8 Tm 0.20174 0.45653 0.13999 1.00000
Sc1 Sc 0.50000 0.50000 0.50000 1.00000
Sc2 Sc 0.82920 0.17080 0.17080 1.00000
Sc3 Sc 0.17080 0.82920 0.82920 1.00000
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