Na5Zn2Cr2RhO10
Alexandria ALEXAlex-ID: agm010773147 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5E10_2_spg1
Na3CrO4 Na5Rh3O8 ZnO NaCrO2
2024-05-14 20:48:30.857561
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010773147).
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 agm010773147
data_agm010773147
_cell_length_a 5.34703
_cell_length_b 6.42673
_cell_length_c 7.11721
_cell_angle_alpha 106.26645
_cell_angle_beta 97.09104
_cell_angle_gamma 106.29243
_cell_volume 219.87281
_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 0.20062 0.90032 0.39868 1.00000
Na2 Na 0.99437 0.49828 0.99293 1.00000
Na3 Na 0.79864 0.09864 0.59578 1.00000
Na4 Na 0.60365 0.70158 0.20605 1.00000
Na5 Na 0.40402 0.29945 0.80605 1.00000
Zn1 Zn 0.60383 0.20344 0.20480 1.00000
Zn2 Zn 0.79347 0.59981 0.59625 1.00000
Cr1 Cr 0.20036 0.40375 0.40417 1.00000
Cr2 Cr 0.39993 0.79635 0.79583 1.00000
Rh1 Rh 0.99960 0.00136 0.00247 1.00000
O1 O 0.48199 0.28365 0.48099 1.00000
O2 O 0.29768 0.87597 0.07167 1.00000
O3 O 0.12663 0.47094 0.67200 1.00000
O4 O 0.92257 0.07970 0.28577 1.00000
O5 O 0.70181 0.68505 0.89046 1.00000
O6 O 0.92037 0.51584 0.31616 1.00000
O7 O 0.69679 0.11097 0.91068 1.00000
O8 O 0.47478 0.72197 0.51517 1.00000
O9 O 0.27842 0.32913 0.12752 1.00000
O10 O 0.10048 0.92378 0.72656 1.00000
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