HfScO4
Alexandria ALEXAlex-ID: agm002173752 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_7_spg141
HfO4 Sc2O3 HfO2
2018-06-15 18:06:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002173752).
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 agm002173752
data_agm002173752
_cell_length_a 5.17847
_cell_length_b 5.17847
_cell_length_c 6.12411
_cell_angle_alpha 115.01060
_cell_angle_beta 115.01095
_cell_angle_gamma 90.00017
_cell_volume 131.63802
_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 0.12500 0.37502 0.75000 1.00000
Sc2 Sc 0.87500 0.62498 0.25000 1.00000
Hf1 Hf 0.37500 0.12500 0.25000 1.00000
Hf2 Hf 0.62500 0.87500 0.75000 1.00000
O1 O 0.00012 0.75550 0.00069 1.00000
O2 O 0.74518 0.50012 0.50068 1.00000
O3 O 0.25550 0.00056 0.50068 1.00000
O4 O 0.49944 0.75482 0.99932 1.00000
O5 O 0.50056 0.24518 0.00068 1.00000
O6 O 0.74450 0.99944 0.49932 1.00000
O7 O 0.25482 0.49988 0.49932 1.00000
O8 O 0.99988 0.24450 0.99931 1.00000
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