Sc(CrH3)2
Alexandria ALEXAlex-ID: agm097604136 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_105_spg2
ScH3 CrH H2
2025-04-06 23:53:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097604136).
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 agm097604136
data_agm097604136
_cell_length_a 3.12974
_cell_length_b 3.23482
_cell_length_c 6.53009
_cell_angle_alpha 76.73863
_cell_angle_beta 76.11378
_cell_angle_gamma 90.00302
_cell_volume 62.36165
_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
Sc1 Sc 0.68552 0.36136 0.71235 1.00000
Cr1 Cr 0.99053 0.63771 0.10201 1.00000
Cr2 Cr 0.34225 0.00083 0.39913 1.00000
H1 H 0.57805 0.77534 0.92694 1.00000
H2 H 0.29631 0.45973 0.49124 1.00000
H3 H 0.20498 0.88222 0.67337 1.00000
H4 H 0.46683 0.31518 0.14891 1.00000
H5 H 0.07734 0.24660 0.92866 1.00000
H6 H 0.85820 0.82103 0.36739 1.00000
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