Pm4ErSc6
Alexandria ALEXAlex-ID: agm003662347 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6_181_spg121
Pm PmEr2 Sc
2022-04-08 13:49:30.727333
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003662347).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003662347
data_agm003662347
_cell_length_a 8.54977
_cell_length_b 8.54977
_cell_length_c 8.54977
_cell_angle_alpha 68.66528
_cell_angle_beta 132.99291
_cell_angle_gamma 132.99291
_cell_volume 328.32835
_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 1.00000 0.02309 0.59997 1.00000
Pm2 Pm 0.42312 0.40003 0.40003 1.00000
Pm3 Pm 1.00000 0.59997 0.02309 1.00000
Pm4 Pm 0.57688 0.97691 0.97691 1.00000
Er1 Er 0.00000 0.00000 0.00000 1.00000
Sc1 Sc 0.00000 0.74458 0.43016 1.00000
Sc2 Sc 0.00000 0.43016 0.74458 1.00000
Sc3 Sc 0.68558 0.25542 0.25542 1.00000
Sc4 Sc 0.50000 0.00000 0.50000 1.00000
Sc5 Sc 0.31442 0.56984 0.56984 1.00000
Sc6 Sc 0.50000 0.50000 0.00000 1.00000
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