TaTi6Pt5
Alexandria ALEXAlex-ID: agm006136263 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_95_spg12
TiPt Ta3Pt Ti3Pt
2023-09-10 23:01:47.839915
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136263).
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 agm006136263
data_agm006136263
_cell_length_a 4.61695
_cell_length_b 6.18738
_cell_length_c 6.95682
_cell_angle_alpha 89.99980
_cell_angle_beta 104.68388
_cell_angle_gamma 90.00004
_cell_volume 192.24340
_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
Ti1 Ti 0.86762 0.75315 0.66145 1.00000
Ti2 Ti 0.86762 0.24685 0.66145 1.00000
Ti3 Ti 0.50000 0.25248 1.00000 1.00000
Ti4 Ti 0.50000 0.74752 0.00000 1.00000
Ti5 Ti 0.13238 0.75315 0.33855 1.00000
Ti6 Ti 0.13238 0.24685 0.33855 1.00000
Pt1 Pt 0.61046 0.50000 0.32219 1.00000
Pt2 Pt 0.38435 1.00000 0.67844 1.00000
Pt3 Pt 0.00000 0.50000 0.00000 1.00000
Pt4 Pt 0.61565 0.00000 0.32156 1.00000
Pt5 Pt 0.38954 0.50000 0.67781 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
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