Pm3Dy2Y6Zr
Alexandria ALEXAlex-ID: agm004631007 · 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_178_spg12
Pm2Dy7 Pm2DyY6 Zr PmY2
2022-06-30 22:13:03.408163
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004631007).
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 agm004631007
data_agm004631007
_cell_length_a 6.15158
_cell_length_b 6.15158
_cell_length_c 11.72628
_cell_angle_alpha 94.99459
_cell_angle_beta 94.99459
_cell_angle_gamma 119.93658
_cell_volume 378.67676
_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 0.16618 0.83382 0.50000 1.00000
Pm2 Pm 0.83382 0.16618 0.50000 1.00000
Pm3 Pm 0.50000 0.50000 0.50000 1.00000
Dy1 Dy 0.33314 0.66686 0.00000 1.00000
Dy2 Dy 0.66686 0.33314 0.00000 1.00000
Y1 Y 0.91949 0.59277 0.75750 1.00000
Y2 Y 0.75404 0.75404 0.24209 1.00000
Y3 Y 0.08051 0.40723 0.24250 1.00000
Y4 Y 0.59277 0.91949 0.75750 1.00000
Y5 Y 0.24596 0.24596 0.75791 1.00000
Y6 Y 0.40723 0.08051 0.24250 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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