KSmCoWO6
Alexandria ALEXAlex-ID: agm011507342 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE6_11_spg129
CoO Sm2WO6 K2WO4
2024-07-31 08:05:37.000560
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011507342).
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 agm011507342
data_agm011507342
_cell_length_a 5.55002
_cell_length_b 5.43714
_cell_length_c 9.20272
_cell_angle_alpha 88.27551
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 277.57751
_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
K1 K 0.23076 0.23344 0.49068 1.00000
K2 K 0.73076 0.76656 0.50932 1.00000
Sm1 Sm 0.18071 0.26491 0.99881 1.00000
Sm2 Sm 0.68071 0.73509 0.00119 1.00000
Co1 Co 0.22515 0.74923 0.20642 1.00000
Co2 Co 0.72515 0.25077 0.79358 1.00000
W1 W 0.23184 0.77082 0.76382 1.00000
W2 W 0.73184 0.22918 0.23618 1.00000
O1 O 0.96010 0.55553 0.83353 1.00000
O2 O 0.46010 0.44447 0.16647 1.00000
O3 O 0.94340 0.51811 0.16843 1.00000
O4 O 0.44340 0.48189 0.83157 1.00000
O5 O 0.53774 0.94185 0.24418 1.00000
O6 O 0.03774 0.05815 0.75582 1.00000
O7 O 0.52748 0.95335 0.75183 1.00000
O8 O 0.02748 0.04665 0.24817 1.00000
O9 O 0.26293 0.84724 0.98970 1.00000
O10 O 0.76293 0.15276 0.01030 1.00000
O11 O 0.21646 0.69844 0.57124 1.00000
O12 O 0.71646 0.30156 0.42876 1.00000
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