Ca2AgWO6
Alexandria ALEXAlex-ID: agm005226969 · 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
ABC2D6_731_spg1
AgO CaWO4 Ca3WO6
2024-10-10 10:08:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226969).
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 agm005226969
data_agm005226969
_cell_length_a 3.35192
_cell_length_b 7.19965
_cell_length_c 7.07671
_cell_angle_alpha 111.20668
_cell_angle_beta 101.62851
_cell_angle_gamma 103.99849
_cell_volume 146.38666
_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 0.77036 0.56421 0.24117 1.00000
Ca2 Ca 0.16413 0.01881 0.59676 1.00000
Ag1 Ag 0.27406 0.58551 0.67763 1.00000
W1 W 0.95591 0.07354 0.09869 1.00000
O1 O 0.06752 0.32249 0.04480 1.00000
O2 O 0.90641 0.87533 0.20847 1.00000
O3 O 0.32025 0.96184 0.91325 1.00000
O4 O 0.48388 0.75905 0.49046 1.00000
O5 O 0.76010 0.25264 0.53817 1.00000
O6 O 0.63352 0.23123 0.31320 1.00000
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