Sm4Hf3O12
Alexandria ALEXAlex-ID: agm008273601 · 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
A3B4C12_24_spg1
Sm2Hf2O7 Sm2O3
2024-05-10 08:12:25.286298
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008273601).
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 agm008273601
data_agm008273601
_cell_length_a 6.46193
_cell_length_b 6.50533
_cell_length_c 6.54534
_cell_angle_alpha 98.81906
_cell_angle_beta 99.93440
_cell_angle_gamma 98.97309
_cell_volume 263.07110
_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
Sm1 Sm 0.70137 0.86518 0.38884 1.00000
Sm2 Sm 0.14367 0.60468 0.30982 1.00000
Sm3 Sm 0.60801 0.30132 0.13238 1.00000
Sm4 Sm 0.30187 0.13856 0.61077 1.00000
Hf1 Hf 0.99022 0.99320 0.99326 1.00000
Hf2 Hf 0.85617 0.39989 0.68582 1.00000
Hf3 Hf 0.38198 0.70133 0.86021 1.00000
O1 O 0.04450 0.67738 0.90542 1.00000
O2 O 0.67914 0.90546 0.02440 1.00000
O3 O 0.92742 0.09072 0.69602 1.00000
O4 O 0.95390 0.29853 0.09217 1.00000
O5 O 0.31042 0.03792 0.94210 1.00000
O6 O 0.06793 0.94271 0.30465 1.00000
O7 O 0.59450 0.18845 0.44390 1.00000
O8 O 0.17714 0.44823 0.62115 1.00000
O9 O 0.42785 0.59312 0.14963 1.00000
O10 O 0.42374 0.80896 0.58578 1.00000
O11 O 0.81966 0.56064 0.43962 1.00000
O12 O 0.59053 0.44375 0.81405 1.00000
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