NaY(CO3)2
Alexandria ALEXAlex-ID: agm017290869 · 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_120_spg15
NaY(CO3)2
2024-10-26 13:48:29.917852
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017290869).
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
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# CIF generated by HEAS from Alexandria entry agm017290869
data_agm017290869
_cell_length_a 6.48959
_cell_length_b 6.48959
_cell_length_c 6.61756
_cell_angle_alpha 78.77515
_cell_angle_beta 78.77515
_cell_angle_gamma 101.77094
_cell_volume 259.52342
_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
Na1 Na 0.86900 0.13100 0.75000 1.00000
Na2 Na 0.13100 0.86900 0.25000 1.00000
Y1 Y 0.32382 0.67618 0.75000 1.00000
Y2 Y 0.67618 0.32382 0.25000 1.00000
C1 C 0.16866 0.36094 0.24210 1.00000
C2 C 0.63906 0.83134 0.25790 1.00000
C3 C 0.83134 0.63906 0.75790 1.00000
C4 C 0.36094 0.16866 0.74210 1.00000
O1 O 0.27173 0.97886 0.87005 1.00000
O2 O 0.02114 0.72827 0.62995 1.00000
O3 O 0.72827 0.02114 0.12995 1.00000
O4 O 0.97886 0.27173 0.37005 1.00000
O5 O 0.26266 0.32271 0.74667 1.00000
O6 O 0.67729 0.73734 0.75333 1.00000
O7 O 0.73734 0.67729 0.25333 1.00000
O8 O 0.32271 0.26266 0.24667 1.00000
O9 O 0.54631 0.19918 0.60879 1.00000
O10 O 0.80082 0.45369 0.89121 1.00000
O11 O 0.45369 0.80082 0.39121 1.00000
O12 O 0.19918 0.54631 0.10879 1.00000
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