Na2Cd3O4
Alexandria ALEXAlex-ID: agm005687965 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_992_spg12
Na2Cd2O3 CdO
2023-06-27 19:53:49.635437
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687965).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005687965
data_agm005687965
_cell_length_a 3.37035
_cell_length_b 5.92186
_cell_length_c 7.44879
_cell_angle_alpha 77.40989
_cell_angle_beta 76.92449
_cell_angle_gamma 73.46693
_cell_volume 136.93587
_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 0.62567 0.13055 0.61810 1.00000
Na2 Na 0.37433 0.86945 0.38190 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Cd2 Cd 0.20197 0.40865 0.18740 1.00000
Cd3 Cd 0.79803 0.59135 0.81260 1.00000
O1 O 0.77725 0.15183 0.29368 1.00000
O2 O 0.22275 0.84817 0.70632 1.00000
O3 O 0.40913 0.29722 0.88452 1.00000
O4 O 0.59087 0.70278 0.11548 1.00000
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