SrCa2O3
Alexandria ALEXAlex-ID: agm005802253 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1458_spg63
CaO SrO
2023-08-29 18:47:07.213286
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802253).
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 agm005802253
data_agm005802253
_cell_length_a 3.35514
_cell_length_b 6.56366
_cell_length_c 12.44807
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.80822
_cell_volume 265.02602
_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 0.13540 0.27079 0.25000 1.00000
Sr2 Sr 0.86460 0.72921 0.75000 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.00000 0.00000 0.50000 1.00000
Ca3 Ca 0.39708 0.79416 0.25000 1.00000
Ca4 Ca 0.60292 0.20584 0.75000 1.00000
O1 O 0.52915 0.05831 0.12426 1.00000
O2 O 0.21642 0.43283 0.75000 1.00000
O3 O 0.52915 0.05831 0.37574 1.00000
O4 O 0.78358 0.56717 0.25000 1.00000
O5 O 0.47085 0.94169 0.87574 1.00000
O6 O 0.47085 0.94169 0.62426 1.00000
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