PrTiGe
Alexandria ALEXAlex-ID: agm070101922 · 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
ABC_506_spg12
Pr4Ge3 Ti5Ge3 Ti
2025-04-16 05:01:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070101922).
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 agm070101922
data_agm070101922
_cell_length_a 8.58584
_cell_length_b 8.58584
_cell_length_c 8.58584
_cell_angle_alpha 152.03621
_cell_angle_beta 152.03621
_cell_angle_gamma 39.96043
_cell_volume 138.89871
_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 0.67361 0.67361 0.00000 1.00000
Pr2 Pr 0.32639 0.32639 0.00000 1.00000
Ti1 Ti 0.50000 0.00000 0.50000 1.00000
Ti2 Ti 0.00000 0.50000 0.50000 1.00000
Ge1 Ge 0.11479 0.11479 0.00000 1.00000
Ge2 Ge 0.88521 0.88521 0.00000 1.00000
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