Pm2Y6ErSc
Alexandria ALEXAlex-ID: agm004977366 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_695_spg15
PmY2 YEr5 Y5Er Sc
2022-08-02 17:14:01.718089
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004977366).
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 agm004977366
data_agm004977366
_cell_length_a 8.72572
_cell_length_b 9.23201
_cell_length_c 9.23201
_cell_angle_alpha 120.02012
_cell_angle_beta 91.44324
_cell_angle_gamma 91.44324
_cell_volume 643.10830
_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 0.44944 0.78869 0.68345 1.00000
Pm2 Pm 0.05056 0.31655 0.21131 1.00000
Pm3 Pm 0.55056 0.21131 0.31655 1.00000
Pm4 Pm 0.94944 0.68345 0.78869 1.00000
Y1 Y 0.05093 0.13124 0.79567 1.00000
Y2 Y 0.44907 0.20433 0.86876 1.00000
Y3 Y 0.94907 0.86876 0.20433 1.00000
Y4 Y 0.55093 0.79567 0.13124 1.00000
Y5 Y 0.29398 0.05095 0.46046 1.00000
Y6 Y 0.20602 0.53954 0.94905 1.00000
Y7 Y 0.70602 0.94905 0.53954 1.00000
Y8 Y 0.79398 0.46046 0.05095 1.00000
Y9 Y 0.09052 0.73687 0.47121 1.00000
Y10 Y 0.40948 0.52879 0.26313 1.00000
Y11 Y 0.90948 0.26313 0.52879 1.00000
Y12 Y 0.59052 0.47121 0.73687 1.00000
Er1 Er 0.25000 0.96835 0.03165 1.00000
Er2 Er 0.75000 0.03165 0.96835 1.00000
Sc1 Sc 0.25000 0.44679 0.55321 1.00000
Sc2 Sc 0.75000 0.55321 0.44679 1.00000
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