Ca6Sm3ScCu6(WO12)2
Alexandria ALEXAlex-ID: agm010307799 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6E6F24_0_spg12
SmScO3 Sm6WO12 CaCu3O4 CuO Ca3WO6
2024-05-31 14:41:38.779230
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010307799).
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 agm010307799
data_agm010307799
_cell_length_a 5.52672
_cell_length_b 8.64683
_cell_length_c 12.36099
_cell_angle_alpha 100.12896
_cell_angle_beta 101.05743
_cell_angle_gamma 107.66832
_cell_volume 534.81573
_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 0.67822 0.63488 0.79329 1.00000
Ca2 Ca 0.95619 0.25846 0.78810 1.00000
Ca3 Ca 0.31002 0.94862 0.80375 1.00000
Ca4 Ca 0.32178 0.36512 0.20671 1.00000
Ca5 Ca 0.68998 0.05138 0.19625 1.00000
Ca6 Ca 0.04381 0.74154 0.21190 1.00000
Sm1 Sm 0.50000 0.50000 0.50000 1.00000
Sm2 Sm 0.82415 0.16333 0.49158 1.00000
Sm3 Sm 0.17585 0.83667 0.50842 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.76455 0.89717 0.65652 1.00000
Cu2 Cu 0.08714 0.55066 0.64886 1.00000
Cu3 Cu 0.40935 0.22014 0.63545 1.00000
Cu4 Cu 0.59065 0.77986 0.36455 1.00000
Cu5 Cu 0.91286 0.44934 0.35114 1.00000
Cu6 Cu 0.23545 0.10283 0.34348 1.00000
W1 W 0.68297 0.33810 0.02334 1.00000
W2 W 0.31703 0.66190 0.97666 1.00000
O1 O 0.42189 0.71628 0.63661 1.00000
O2 O 0.73282 0.38729 0.63550 1.00000
O3 O 0.08352 0.04871 0.62537 1.00000
O4 O 0.92745 0.72236 0.65077 1.00000
O5 O 0.22027 0.36721 0.60402 1.00000
O6 O 0.58651 0.05834 0.62669 1.00000
O7 O 0.26718 0.61271 0.36450 1.00000
O8 O 0.57811 0.28372 0.36339 1.00000
O9 O 0.91648 0.95129 0.37463 1.00000
O10 O 0.77973 0.63279 0.39598 1.00000
O11 O 0.07255 0.27764 0.34923 1.00000
O12 O 0.41349 0.94166 0.37331 1.00000
O13 O 0.00000 0.50000 0.00000 1.00000
O14 O 0.39716 0.17494 0.05432 1.00000
O15 O 0.60284 0.82506 0.94568 1.00000
O16 O 0.50000 0.50000 0.00000 1.00000
O17 O 0.90414 0.21333 0.06954 1.00000
O18 O 0.09586 0.78667 0.93046 1.00000
O19 O 0.95866 0.02119 0.83635 1.00000
O20 O 0.23194 0.53672 0.81920 1.00000
O21 O 0.57996 0.23327 0.86406 1.00000
O22 O 0.42004 0.76673 0.13594 1.00000
O23 O 0.76806 0.46328 0.18080 1.00000
O24 O 0.04134 0.97881 0.16365 1.00000
