TiCdH6
Alexandria ALEXAlex-ID: agm076254635 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_332_spg2
CdH4 TiH2
2025-06-26 23:26:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076254635).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm076254635
data_agm076254635
_cell_length_a 2.95912
_cell_length_b 5.51027
_cell_length_c 5.34800
_cell_angle_alpha 66.68739
_cell_angle_beta 89.85725
_cell_angle_gamma 89.97021
_cell_volume 80.08253
_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 0.90599 0.99503 0.92079 1.00000
Cd1 Cd 0.40846 0.98294 0.43896 1.00000
H1 H 0.40592 0.17358 0.03443 1.00000
H2 H 0.40566 0.80928 0.02489 1.00000
H3 H 0.90603 0.64076 0.03449 1.00000
H4 H 0.90640 0.68858 0.85639 1.00000
H5 H 0.40715 0.20619 0.68429 1.00000
H6 H 0.90438 0.75364 0.25575 1.00000
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