Ti8CrH4
Alexandria ALEXAlex-ID: agm006564534 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1_spg8
TiCr2 Ti TiH2
2025-05-26 23:36:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006564534).
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 agm006564534
data_agm006564534
_cell_length_a 7.24497
_cell_length_b 7.24497
_cell_length_c 9.99968
_cell_angle_alpha 46.37110
_cell_angle_beta 133.62890
_cell_angle_gamma 155.56275
_cell_volume 153.78634
_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 0.16399 0.83601 0.13242 1.00000
Ti2 Ti 0.53162 0.46838 0.19532 1.00000
Ti3 Ti 0.46838 0.53162 0.80468 1.00000
Ti4 Ti 0.83601 0.16399 0.86758 1.00000
Ti5 Ti 0.86031 0.13969 0.19914 1.00000
Ti6 Ti 0.16060 0.83940 0.52166 1.00000
Ti7 Ti 0.13969 0.86031 0.80086 1.00000
Ti8 Ti 0.83940 0.16060 0.47834 1.00000
Cr1 Cr 0.50000 0.50000 0.50000 1.00000
H1 H 0.33736 0.66264 0.01857 1.00000
H2 H 0.81932 0.18068 0.65621 1.00000
H3 H 0.18068 0.81932 0.34379 1.00000
H4 H 0.66264 0.33736 0.98143 1.00000
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