La2Pr2InGa4
Alexandria ALEXAlex-ID: agm004568340 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4_166_spg139
La2PrGa6 LaPrGa2 PrGa LaIn
2022-06-19 13:46:23.904176
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004568340).
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 agm004568340
data_agm004568340
_cell_length_a 7.00981
_cell_length_b 7.00981
_cell_length_c 7.00981
_cell_angle_alpha 94.78920
_cell_angle_beta 117.27456
_cell_angle_gamma 117.27456
_cell_volume 252.63697
_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
La1 La 0.50000 0.75000 0.25000 1.00000
La2 La 0.50000 0.25000 0.75000 1.00000
Pr1 Pr 1.00000 0.68436 0.68436 1.00000
Pr2 Pr 0.00000 0.31564 0.31564 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
Ga1 Ga 0.00000 0.74388 0.25612 1.00000
Ga2 Ga 0.48775 0.74388 0.74388 1.00000
Ga3 Ga 0.00000 0.25612 0.74388 1.00000
Ga4 Ga 0.51225 0.25612 0.25612 1.00000
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