Zn2SbWO6
Alexandria ALEXAlex-ID: agm005257511 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_6_spg14
Sb2WO6 ZnO WO2
2023-05-08 13:07:34.963557
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257511).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005257511
data_agm005257511
_cell_length_a 5.45639
_cell_length_b 5.47324
_cell_length_c 9.73872
_cell_angle_alpha 56.98932
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 243.88797
_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
Zn1 Zn 0.51596 0.22244 0.75514 1.00000
Zn2 Zn 0.01596 0.77756 0.74486 1.00000
Zn3 Zn 0.48404 0.77756 0.24486 1.00000
Zn4 Zn 0.98404 0.22244 0.25514 1.00000
Sb1 Sb 0.50000 0.00000 0.50000 1.00000
Sb2 Sb 0.00000 0.00000 0.00000 1.00000
W1 W 0.50000 0.50000 0.00000 1.00000
W2 W 0.00000 0.50000 0.50000 1.00000
O1 O 0.81618 0.44633 0.91568 1.00000
O2 O 0.31618 0.55367 0.58432 1.00000
O3 O 0.18382 0.55367 0.08432 1.00000
O4 O 0.68382 0.44633 0.41568 1.00000
O5 O 0.64523 0.75813 0.06278 1.00000
O6 O 0.14523 0.24187 0.43722 1.00000
O7 O 0.35477 0.24187 0.93722 1.00000
O8 O 0.85477 0.75813 0.56278 1.00000
O9 O 0.87950 0.14977 0.72770 1.00000
O10 O 0.37950 0.85023 0.77230 1.00000
O11 O 0.62050 0.14977 0.22770 1.00000
O12 O 0.12050 0.85023 0.27230 1.00000
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