HfTiPd4
Alexandria ALEXAlex-ID: agm005860141 · 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
ABC4_1110_spg12
Ti3Pd5 HfPd3 Ti2Pd
2023-07-31 14:04:06.656175
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005860141).
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 agm005860141
data_agm005860141
_cell_length_a 3.38636
_cell_length_b 4.98008
_cell_length_c 6.83705
_cell_angle_alpha 103.76729
_cell_angle_beta 75.66165
_cell_angle_gamma 70.12371
_cell_volume 98.26889
_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
Hf1 Hf 0.50000 0.50000 0.50000 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Pd1 Pd 0.81674 0.52780 0.83872 1.00000
Pd2 Pd 0.34171 0.99606 0.32051 1.00000
Pd3 Pd 0.18326 0.47220 0.16128 1.00000
Pd4 Pd 0.65829 0.00394 0.67949 1.00000
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