TiMn(H3Pd)2
Alexandria ALEXAlex-ID: agm007707335 · 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
ABC2D6_262_spg15
MnHPd3 MnH2 H4Pd TiH2
2025-04-28 18:06:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007707335).
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 agm007707335
data_agm007707335
_cell_length_a 5.53453
_cell_length_b 5.53453
_cell_length_c 5.41759
_cell_angle_alpha 84.99098
_cell_angle_beta 95.00902
_cell_angle_gamma 84.61142
_cell_volume 163.81702
_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 0.60058 0.60058 0.00000 1.00000
Ti2 Ti 0.39585 0.39585 0.50000 1.00000
Mn1 Mn 0.22750 0.22750 0.00000 1.00000
Mn2 Mn 0.76886 0.76886 0.50000 1.00000
H1 H 0.74933 0.85894 0.17155 1.00000
H2 H 0.85894 0.74933 0.82845 1.00000
H3 H 0.24705 0.13749 0.32846 1.00000
H4 H 0.13749 0.24705 0.67154 1.00000
H5 H 0.88162 0.32901 0.03341 1.00000
H6 H 0.32901 0.88162 0.96659 1.00000
H7 H 0.11476 0.66739 0.46661 1.00000
H8 H 0.66739 0.11476 0.53339 1.00000
H9 H 0.47145 0.34112 0.84835 1.00000
H10 H 0.34112 0.47145 0.15165 1.00000
H11 H 0.52494 0.65529 0.65166 1.00000
H12 H 0.65529 0.52494 0.34834 1.00000
Pd1 Pd 0.90262 0.26010 0.37718 1.00000
Pd2 Pd 0.26010 0.90262 0.62282 1.00000
Pd3 Pd 0.09380 0.73632 0.12284 1.00000
Pd4 Pd 0.73632 0.09380 0.87716 1.00000
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