TiCoCuH6
Alexandria ALEXAlex-ID: agm007017249 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_690_spg46
TiCoH3 Cu CuH4
2024-01-28 05:37:19.267273
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007017249).
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 agm007017249
data_agm007017249
_cell_length_a 6.67995
_cell_length_b 6.67995
_cell_length_c 6.67995
_cell_angle_alpha 137.49489
_cell_angle_beta 130.60008
_cell_angle_gamma 67.17037
_cell_volume 150.44583
_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 0.26127 0.51127 0.75000 1.00000
Ti2 Ti 0.73873 0.48873 0.25000 1.00000
Co1 Co 0.00000 0.00000 0.00000 1.00000
Co2 Co 0.50000 0.00000 0.50000 1.00000
Cu1 Cu 0.50000 0.00000 0.00000 1.00000
Cu2 Cu 0.50000 0.50000 0.50000 1.00000
H1 H 0.18228 0.93228 0.25000 1.00000
H2 H 0.58245 0.33245 0.25000 1.00000
H3 H 0.58491 0.35739 0.75686 1.00000
H4 H 0.10053 0.82805 0.74314 1.00000
H5 H 0.58491 0.82805 0.22752 1.00000
H6 H 0.10053 0.35739 0.27248 1.00000
H7 H 0.81772 0.06772 0.75000 1.00000
H8 H 0.41755 0.66755 0.75000 1.00000
H9 H 0.41509 0.64261 0.24314 1.00000
H10 H 0.89947 0.17195 0.25686 1.00000
H11 H 0.41509 0.17195 0.77248 1.00000
H12 H 0.89947 0.64261 0.72752 1.00000
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