Pr4Tm7Sc
Alexandria ALEXAlex-ID: agm003668027 · 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
AB4C7_103_spg12
Pr PrTm2 Sc
2022-04-28 00:20:53.633320
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003668027).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003668027
data_agm003668027
_cell_length_a 5.30451
_cell_length_b 13.13877
_cell_length_c 6.31736
_cell_angle_alpha 94.82977
_cell_angle_beta 65.17577
_cell_angle_gamma 78.35397
_cell_volume 384.24425
_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 0.74349 0.21709 0.29593 1.00000
Pr2 Pr 0.25651 0.78291 0.70407 1.00000
Pr3 Pr 0.58135 0.73931 0.09798 1.00000
Pr4 Pr 0.41865 0.26069 0.90202 1.00000
Tm1 Tm 0.83209 0.90164 0.43418 1.00000
Tm2 Tm 0.16791 0.09836 0.56582 1.00000
Tm3 Tm 0.96212 0.62766 0.44810 1.00000
Tm4 Tm 0.03788 0.37234 0.55190 1.00000
Tm5 Tm 0.32995 0.53333 0.80677 1.00000
Tm6 Tm 0.50000 0.00000 0.00000 1.00000
Tm7 Tm 0.67005 0.46667 0.19323 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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