Ca(WO2)4
Alexandria ALEXAlex-ID: agm005255022 · 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
AB4C8_28_spg12
CaWO4 WO2 W
2023-05-06 16:41:31.447686
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005255022).
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 agm005255022
data_agm005255022
_cell_length_a 3.37651
_cell_length_b 7.32755
_cell_length_c 7.36324
_cell_angle_alpha 86.26861
_cell_angle_beta 104.96393
_cell_angle_gamma 103.18673
_cell_volume 171.35570
_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
Ca1 Ca 0.80624 0.00075 0.03121 1.00000
W1 W 0.16049 0.82963 0.56183 1.00000
W2 W 0.33602 0.52849 0.20827 1.00000
W3 W 0.65193 0.47106 0.85988 1.00000
W4 W 0.82101 0.17510 0.50560 1.00000
O1 O 0.44153 0.28363 0.64583 1.00000
O2 O 0.13980 0.60345 0.75294 1.00000
O3 O 0.83290 0.38795 0.32405 1.00000
O4 O 0.53136 0.72709 0.41916 1.00000
O5 O 0.81700 0.96374 0.71931 1.00000
O6 O 0.83331 0.67900 0.07013 1.00000
O7 O 0.19282 0.05970 0.35186 1.00000
O8 O 0.16201 0.31430 0.98059 1.00000
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