MgTi2Pt3
Alexandria ALEXAlex-ID: agm005705784 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_906_spg65
MgTiPt2 TiPt
2023-08-29 17:16:26.084907
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705784).
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 agm005705784
data_agm005705784
_cell_length_a 4.09545
_cell_length_b 6.46466
_cell_length_c 7.48619
_cell_angle_alpha 89.99990
_cell_angle_beta 89.99966
_cell_angle_gamma 71.52986
_cell_volume 187.99248
_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
Mg1 Mg 0.33031 0.33959 1.00000 1.00000
Mg2 Mg 0.66969 0.66041 0.00000 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Ti2 Ti 0.00000 0.00000 0.50000 1.00000
Ti3 Ti 0.33525 0.32920 0.50000 1.00000
Ti4 Ti 0.66475 0.67080 0.50000 1.00000
Pt1 Pt 0.83588 0.32821 0.74691 1.00000
Pt2 Pt 0.49999 0.00000 0.24205 1.00000
Pt3 Pt 0.16412 0.67179 0.25309 1.00000
Pt4 Pt 0.83585 0.32821 0.25309 1.00000
Pt5 Pt 0.16415 0.67179 0.74691 1.00000
Pt6 Pt 0.50001 1.00000 0.75795 1.00000
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