SrPm(BO3)2
Alexandria ALEXAlex-ID: agm004944656 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_503_spg15
Sr2B2O5 PmBO3 Sr(BO2)2 SrO10
2022-07-17 21:46:15.945378
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004944656).
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 agm004944656
data_agm004944656
_cell_length_a 6.51479
_cell_length_b 6.51479
_cell_length_c 6.89466
_cell_angle_alpha 102.48653
_cell_angle_beta 102.48653
_cell_angle_gamma 99.68681
_cell_volume 271.75882
_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
Sr1 Sr 0.15947 0.84053 0.25000 1.00000
Sr2 Sr 0.84053 0.15947 0.75000 1.00000
Pm1 Pm 0.60055 0.39945 0.25000 1.00000
Pm2 Pm 0.39945 0.60055 0.75000 1.00000
B1 B 0.35739 0.13532 0.73378 1.00000
B2 B 0.86468 0.64261 0.76622 1.00000
B3 B 0.64261 0.86468 0.26622 1.00000
B4 B 0.13532 0.35739 0.23378 1.00000
O1 O 0.93135 0.38544 0.16496 1.00000
O2 O 0.61456 0.06865 0.33504 1.00000
O3 O 0.06865 0.61456 0.83504 1.00000
O4 O 0.38544 0.93135 0.66496 1.00000
O5 O 0.20586 0.18513 0.13847 1.00000
O6 O 0.81487 0.79414 0.36153 1.00000
O7 O 0.79414 0.81487 0.86153 1.00000
O8 O 0.18513 0.20586 0.63847 1.00000
O9 O 0.28842 0.51805 0.38676 1.00000
O10 O 0.48195 0.71158 0.11324 1.00000
O11 O 0.71158 0.48195 0.61324 1.00000
O12 O 0.51805 0.28842 0.88676 1.00000
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