Ti4Pd7Pt
Alexandria ALEXAlex-ID: agm003664589 · 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
AB4C7_87_spg12
Ti2Pd2Pt TiPd2 TiPd3
2022-04-20 15:30:09.441472
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003664589).
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 agm003664589
data_agm003664589
_cell_length_a 4.85551
_cell_length_b 8.40553
_cell_length_c 5.77979
_cell_angle_alpha 78.54308
_cell_angle_beta 65.16277
_cell_angle_gamma 73.21218
_cell_volume 204.13620
_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 0.58547 0.22331 0.60576 1.00000
Ti2 Ti 0.41453 0.77669 0.39424 1.00000
Ti3 Ti 0.74644 0.66995 0.83718 1.00000
Ti4 Ti 0.25356 0.33005 0.16282 1.00000
Pd1 Pd 0.78935 0.91147 0.50984 1.00000
Pd2 Pd 0.21065 0.08853 0.49016 1.00000
Pd3 Pd 0.06846 0.65630 0.20678 1.00000
Pd4 Pd 0.93154 0.34370 0.79322 1.00000
Pd5 Pd 0.35933 0.53980 0.74155 1.00000
Pd6 Pd 0.50000 0.00000 0.00000 1.00000
Pd7 Pd 0.64067 0.46020 0.25845 1.00000
Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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