Sm5Er3O12
Alexandria ALEXAlex-ID: agm008591981 · 空间群: I2_12_12_1 (#24)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5C12_514_spg24
Sm2O3 Er2O3
2024-12-11 07:06:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008591981).
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 agm008591981
data_agm008591981
_cell_length_a 9.38052
_cell_length_b 9.38052
_cell_length_c 9.38052
_cell_angle_alpha 109.51914
_cell_angle_beta 109.56600
_cell_angle_gamma 109.32861
_cell_volume 635.41400
_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
Sm1 Sm 0.03513 0.78513 0.25000 1.00000
Sm2 Sm 0.75000 0.53310 0.78310 1.00000
Sm3 Sm 0.75000 0.03117 0.28117 1.00000
Sm4 Sm 0.53140 0.28140 0.25000 1.00000
Sm5 Sm 0.46487 0.71487 0.75000 1.00000
Sm6 Sm 0.25000 0.96690 0.71690 1.00000
Sm7 Sm 0.25000 0.46883 0.21883 1.00000
Sm8 Sm 0.78314 0.75000 0.53314 1.00000
Sm9 Sm 0.71686 0.25000 0.96686 1.00000
Sm10 Sm 0.96860 0.21860 0.75000 1.00000
Er1 Er 0.00383 0.00145 0.00231 1.00000
Er2 Er 0.28414 0.75000 0.03414 1.00000
Er3 Er 0.21586 0.25000 0.46586 1.00000
Er4 Er 0.49913 0.00152 0.49769 1.00000
Er5 Er 0.49617 0.49848 0.99761 1.00000
Er6 Er 0.00087 0.49855 0.50239 1.00000
O1 O 0.53711 0.76316 0.03131 1.00000
O2 O 0.96289 0.99420 0.22605 1.00000
O3 O 0.96976 0.23433 0.01081 1.00000
O4 O 0.27518 0.04778 0.50971 1.00000
O5 O 0.46193 0.45222 0.72740 1.00000
O6 O 0.77648 0.26567 0.23543 1.00000
O7 O 0.26815 0.73684 0.27395 1.00000
O8 O 0.23185 0.50580 0.46869 1.00000
O9 O 0.01608 0.27334 0.54066 1.00000
O10 O 0.48392 0.02458 0.25726 1.00000
O11 O 0.73603 0.77732 0.76882 1.00000
O12 O 0.76397 0.53278 0.04129 1.00000
O13 O 0.50850 0.96722 0.73118 1.00000
O14 O 0.99150 0.72268 0.45871 1.00000
O15 O 0.23268 0.47542 0.95934 1.00000
O16 O 0.26732 0.22666 0.24274 1.00000
O17 O 0.76598 0.48889 0.53144 1.00000
O18 O 0.73402 0.26545 0.72290 1.00000
O19 O 0.22482 0.73453 0.77260 1.00000
O20 O 0.53024 0.54105 0.26457 1.00000
O21 O 0.03807 0.76547 0.99029 1.00000
O22 O 0.72352 0.95895 0.48919 1.00000
O23 O 0.45745 0.23455 0.96856 1.00000
O24 O 0.04255 0.01111 0.77710 1.00000
