TlCrH6
Alexandria ALEXAlex-ID: agm079286100 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_766_spg12
TlH4 CrH H2
2025-06-27 10:38:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079286100).
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 agm079286100
data_agm079286100
_cell_length_a 5.08562
_cell_length_b 3.29672
_cell_length_c 6.84413
_cell_angle_alpha 62.94652
_cell_angle_beta 60.17732
_cell_angle_gamma 71.14301
_cell_volume 87.95715
_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
Tl1 Tl 0.17715 0.05012 0.05294 1.00000
Cr1 Cr 0.71964 0.55649 0.75751 1.00000
H1 H 0.78923 0.10690 0.66737 1.00000
H2 H 0.06657 0.61704 0.51015 1.00000
H3 H 0.11124 0.47193 0.63937 1.00000
H4 H 0.66383 0.83864 0.48909 1.00000
H5 H 0.74123 0.28975 0.02885 1.00000
H6 H 0.48112 0.81914 0.60471 1.00000
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