Pr6TiGa2
Alexandria ALEXAlex-ID: agm013115015 · 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
AB2C6_351_spg12
Ti3Ga Pr5Ga3 Pr
2024-07-14 03:36:48.022656
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013115015).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm013115015
data_agm013115015
_cell_length_a 6.63267
_cell_length_b 6.63267
_cell_length_c 11.74046
_cell_angle_alpha 74.78504
_cell_angle_beta 74.78504
_cell_angle_gamma 31.49625
_cell_volume 259.61140
_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 0.33490 0.33490 0.88354 1.00000
Pr2 Pr 0.66510 0.66510 0.11646 1.00000
Pr3 Pr 0.69887 0.69887 0.38712 1.00000
Pr4 Pr 0.03710 0.03710 0.66572 1.00000
Pr5 Pr 0.96290 0.96290 0.33428 1.00000
Pr6 Pr 0.30113 0.30113 0.61288 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Ga1 Ga 0.62898 0.62898 0.84524 1.00000
Ga2 Ga 0.37102 0.37102 0.15476 1.00000
