PrLu3H2
Alexandria ALEXAlex-ID: agm073029652 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1023_spg15
LuH2 Pr Lu
2024-10-29 12:28:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073029652).
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 agm073029652
data_agm073029652
_cell_length_a 7.06812
_cell_length_b 7.06812
_cell_length_c 6.20036
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 268.25965
_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 0.33333 0.66667 0.25000 1.00000
Pr2 Pr 0.66667 0.33333 0.75000 1.00000
Lu1 Lu 0.17282 0.34564 0.75000 1.00000
Lu2 Lu 0.82718 0.65436 0.25000 1.00000
Lu3 Lu 0.82718 0.17282 0.25000 1.00000
Lu4 Lu 0.17282 0.82718 0.75000 1.00000
Lu5 Lu 0.65436 0.82718 0.75000 1.00000
Lu6 Lu 0.34564 0.17282 0.25000 1.00000
H1 H 0.33333 0.66667 0.60534 1.00000
H2 H 0.66667 0.33333 0.39466 1.00000
H3 H 0.66667 0.33333 0.10534 1.00000
H4 H 0.33333 0.66667 0.89466 1.00000
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