Ti2H2Pd
Alexandria ALEXAlex-ID: agm003394014 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_14_spg70
Ti3Pd5 Ti2Pd TiH2
2022-02-10 18:58:41.023131
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003394014).
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 agm003394014
data_agm003394014
_cell_length_a 5.34326
_cell_length_b 5.57494
_cell_length_c 5.00904
_cell_angle_alpha 72.66064
_cell_angle_beta 57.77951
_cell_angle_gamma 55.97891
_cell_volume 104.62578
_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 0.52195 0.74995 0.95631 1.00000
Ti2 Ti 0.82589 0.24986 0.34797 1.00000
Ti3 Ti 0.47805 0.25005 0.04369 1.00000
Ti4 Ti 0.17411 0.75014 0.65203 1.00000
H1 H 0.43160 0.49899 0.29521 1.00000
H2 H 0.72693 0.99882 0.70484 1.00000
H3 H 0.27306 0.00118 0.29516 1.00000
H4 H 0.56839 0.50101 0.70479 1.00000
Pd1 Pd 0.85242 0.74996 0.29501 1.00000
Pd2 Pd 0.14757 0.25004 0.70499 1.00000
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