SmYGa6(BO3)8
Alexandria ALEXAlex-ID: agm010841997 · 空间群: R32 (#155)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6D8E24_2_spg155
GaBO3 Ga5BO9 YBO3 Sm(BO2)3
2025-01-02 04:51:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010841997).
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 agm010841997
data_agm010841997
_cell_length_a 7.47823
_cell_length_b 7.47823
_cell_length_c 7.47823
_cell_angle_alpha 79.49864
_cell_angle_beta 79.49864
_cell_angle_gamma 79.49864
_cell_volume 399.48669
_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 0.00000 0.00000 0.00000 1.00000
Y1 Y 0.50000 0.50000 0.50000 1.00000
Ga1 Ga 0.00000 0.44971 0.55029 1.00000
Ga2 Ga 0.50000 0.94990 0.05010 1.00000
Ga3 Ga 0.55029 0.00000 0.44971 1.00000
Ga4 Ga 0.05010 0.50000 0.94990 1.00000
Ga5 Ga 0.44971 0.55029 0.00000 1.00000
Ga6 Ga 0.94990 0.05010 0.50000 1.00000
B1 B 0.25119 0.80193 0.69574 1.00000
B2 B 0.74881 0.30426 0.19807 1.00000
B3 B 0.69574 0.25119 0.80193 1.00000
B4 B 0.19807 0.74881 0.30426 1.00000
B5 B 0.80193 0.69574 0.25119 1.00000
B6 B 0.30426 0.19807 0.74881 1.00000
B7 B 0.25001 0.25001 0.25001 1.00000
B8 B 0.74999 0.74999 0.74999 1.00000
O1 O 0.25077 0.39434 0.10399 1.00000
O2 O 0.74923 0.89601 0.60566 1.00000
O3 O 0.10399 0.25077 0.39434 1.00000
O4 O 0.60566 0.74923 0.89601 1.00000
O5 O 0.39434 0.10399 0.25077 1.00000
O6 O 0.89601 0.60566 0.74923 1.00000
O7 O 0.09625 0.93359 0.69288 1.00000
O8 O 0.59170 0.43425 0.19895 1.00000
O9 O 0.69288 0.09625 0.93359 1.00000
O10 O 0.19895 0.59170 0.43425 1.00000
O11 O 0.93359 0.69288 0.09625 1.00000
O12 O 0.43425 0.19895 0.59170 1.00000
O13 O 0.40830 0.80105 0.56575 1.00000
O14 O 0.90375 0.30712 0.06641 1.00000
O15 O 0.80105 0.56575 0.40830 1.00000
O16 O 0.30712 0.06641 0.90375 1.00000
O17 O 0.56575 0.40830 0.80105 1.00000
O18 O 0.06641 0.90375 0.30712 1.00000
O19 O 0.24930 0.65881 0.84282 1.00000
O20 O 0.75070 0.15718 0.34119 1.00000
O21 O 0.84282 0.24930 0.65881 1.00000
O22 O 0.34119 0.75070 0.15718 1.00000
O23 O 0.65881 0.84282 0.24930 1.00000
O24 O 0.15718 0.34119 0.75070 1.00000
