KSm(WO4)2
Alexandria ALEXAlex-ID: agm005284526 · 空间群: Pbcn (#60)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_16_spg60
KSm(WO4)2
2024-10-09 17:31:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284526).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005284526
data_agm005284526
_cell_length_a 5.29245
_cell_length_b 8.02414
_cell_length_c 19.06074
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 809.45893
_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 0.00000 0.75000 0.23108 1.00000
K2 K 0.00000 0.25000 0.76892 1.00000
K3 K 0.50000 0.25000 0.26892 1.00000
K4 K 0.50000 0.75000 0.73108 1.00000
Sm1 Sm 0.00000 0.75000 0.99120 1.00000
Sm2 Sm 0.00000 0.25000 0.00880 1.00000
Sm3 Sm 0.50000 0.25000 0.50880 1.00000
Sm4 Sm 0.50000 0.75000 0.49120 1.00000
W1 W 0.00058 0.96317 0.60195 1.00000
W2 W 0.99942 0.03683 0.39805 1.00000
W3 W 0.49942 0.46317 0.89805 1.00000
W4 W 0.99942 0.53683 0.60195 1.00000
W5 W 0.50058 0.53683 0.10195 1.00000
W6 W 0.00058 0.46317 0.39805 1.00000
W7 W 0.50058 0.03683 0.89805 1.00000
W8 W 0.49942 0.96317 0.10195 1.00000
O1 O 0.88830 0.52519 0.68980 1.00000
O2 O 0.11170 0.47481 0.31020 1.00000
O3 O 0.61170 0.02519 0.81020 1.00000
O4 O 0.11170 0.97481 0.68980 1.00000
O5 O 0.38830 0.97481 0.18980 1.00000
O6 O 0.88830 0.02519 0.31020 1.00000
O7 O 0.38830 0.47481 0.81020 1.00000
O8 O 0.61170 0.52519 0.18980 1.00000
O9 O 0.71963 0.63624 0.90359 1.00000
O10 O 0.28037 0.36376 0.09641 1.00000
O11 O 0.78037 0.13624 0.59641 1.00000
O12 O 0.28037 0.86376 0.90359 1.00000
O13 O 0.21963 0.86376 0.40359 1.00000
O14 O 0.71963 0.13624 0.09641 1.00000
O15 O 0.21963 0.36376 0.59641 1.00000
O16 O 0.78037 0.63624 0.40359 1.00000
O17 O 0.75467 0.98569 0.96343 1.00000
O18 O 0.24533 0.01431 0.03657 1.00000
O19 O 0.74533 0.48569 0.53657 1.00000
O20 O 0.24533 0.51431 0.96343 1.00000
O21 O 0.25467 0.51431 0.46343 1.00000
O22 O 0.75467 0.48569 0.03657 1.00000
O23 O 0.25467 0.01431 0.53657 1.00000
O24 O 0.74533 0.98569 0.46343 1.00000
O25 O 0.76880 0.78429 0.59237 1.00000
O26 O 0.23120 0.21571 0.40763 1.00000
O27 O 0.73120 0.28429 0.90763 1.00000
O28 O 0.23120 0.71571 0.59237 1.00000
O29 O 0.26880 0.71571 0.09237 1.00000
O30 O 0.76880 0.28429 0.40763 1.00000
O31 O 0.26880 0.21571 0.90763 1.00000
O32 O 0.73120 0.78429 0.09237 1.00000
