Pa(TiGe)2
Alexandria ALEXAlex-ID: agm003387285 · 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
AB2C2_1390_spg74
Pa2Ti3Ge4 Pa7Ge Ti5Ge3
2022-02-12 02:34:16.742548
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003387285).
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 agm003387285
data_agm003387285
_cell_length_a 6.84085
_cell_length_b 6.84085
_cell_length_c 5.44379
_cell_angle_alpha 111.23938
_cell_angle_beta 111.23938
_cell_angle_gamma 101.05754
_cell_volume 205.45309
_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
Pa1 Pa 0.89533 0.60467 0.75000 1.00000
Pa2 Pa 0.10467 0.39533 0.25000 1.00000
Ti1 Ti 0.23182 0.91904 0.51527 1.00000
Ti2 Ti 0.41904 0.73182 0.01527 1.00000
Ti3 Ti 0.76818 0.08096 0.48473 1.00000
Ti4 Ti 0.58096 0.26818 0.98473 1.00000
Ge1 Ge 0.19091 0.30909 0.75000 1.00000
Ge2 Ge 0.37774 0.12226 0.25000 1.00000
Ge3 Ge 0.62226 0.87774 0.75000 1.00000
Ge4 Ge 0.80909 0.69091 0.25000 1.00000
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