ScH7F2
Alexandria ALEXAlex-ID: agm006196263 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_984_spg12
ScH3 H2 ScF3
2024-02-01 08:08:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006196263).
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 agm006196263
data_agm006196263
_cell_length_a 4.90115
_cell_length_b 5.77507
_cell_length_c 3.39247
_cell_angle_alpha 72.91966
_cell_angle_beta 69.75217
_cell_angle_gamma 100.58318
_cell_volume 81.64099
_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 0.00000 0.00000 0.00000 1.00000
H1 H 0.50000 0.50000 0.50000 1.00000
H2 H 0.21360 0.60542 0.20083 1.00000
H3 H 0.78640 0.39458 0.01985 1.00000
H4 H 0.21360 0.60542 0.98015 1.00000
H5 H 0.32229 0.34359 0.66706 1.00000
H6 H 0.67771 0.65641 0.33294 1.00000
H7 H 0.78640 0.39458 0.79917 1.00000
F1 F 0.77041 0.06046 0.58457 1.00000
F2 F 0.22959 0.93954 0.41543 1.00000
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