SrY(CO3)2
Alexandria ALEXAlex-ID: agm004944487 · 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_577_spg15
Y2CO5 SrCO3 C CO2
2022-07-21 21:16:36.199707
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004944487).
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 agm004944487
data_agm004944487
_cell_length_a 6.34224
_cell_length_b 6.34224
_cell_length_c 6.82509
_cell_angle_alpha 103.02231
_cell_angle_beta 103.02231
_cell_angle_gamma 100.13661
_cell_volume 253.04752
_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 0.14329 0.85671 0.25000 1.00000
Sr2 Sr 0.85671 0.14329 0.75000 1.00000
Y1 Y 0.59021 0.40979 0.25000 1.00000
Y2 Y 0.40979 0.59021 0.75000 1.00000
C1 C 0.35714 0.12426 0.74103 1.00000
C2 C 0.87574 0.64286 0.75897 1.00000
C3 C 0.64286 0.87574 0.25897 1.00000
C4 C 0.12426 0.35714 0.24103 1.00000
O1 O 0.92693 0.39527 0.17733 1.00000
O2 O 0.60473 0.07307 0.32267 1.00000
O3 O 0.07307 0.60473 0.82267 1.00000
O4 O 0.39527 0.92693 0.67733 1.00000
O5 O 0.19539 0.21038 0.11483 1.00000
O6 O 0.78962 0.80461 0.38517 1.00000
O7 O 0.80461 0.78962 0.88517 1.00000
O8 O 0.21038 0.19539 0.61483 1.00000
O9 O 0.28556 0.51922 0.38651 1.00000
O10 O 0.48078 0.71444 0.11349 1.00000
O11 O 0.71444 0.48078 0.61349 1.00000
O12 O 0.51922 0.28556 0.88651 1.00000
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