Na2Sc(ReO4)3
Alexandria ALEXAlex-ID: agm004493476 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_119_spg166
NaReO4 Sc2O3 Re ReO3
2022-06-20 18:52:43.330687
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004493476).
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 agm004493476
data_agm004493476
_cell_length_a 7.43938
_cell_length_b 7.43938
_cell_length_c 7.43938
_cell_angle_alpha 59.29148
_cell_angle_beta 59.29148
_cell_angle_gamma 59.29148
_cell_volume 286.43849
_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 0.69941 0.69941 0.69941 1.00000
Na2 Na 0.30059 0.30059 0.30059 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Re1 Re 0.50000 0.00000 0.00000 1.00000
Re2 Re 0.00000 0.50000 0.00000 1.00000
Re3 Re 0.00000 0.00000 0.50000 1.00000
O1 O 0.30743 0.30743 0.93894 1.00000
O2 O 0.93464 0.93464 0.33495 1.00000
O3 O 0.33495 0.93464 0.93464 1.00000
O4 O 0.93894 0.30743 0.30743 1.00000
O5 O 0.93464 0.33495 0.93464 1.00000
O6 O 0.30743 0.93894 0.30743 1.00000
O7 O 0.69257 0.69257 0.06106 1.00000
O8 O 0.06536 0.06536 0.66505 1.00000
O9 O 0.66505 0.06536 0.06536 1.00000
O10 O 0.06106 0.69257 0.69257 1.00000
O11 O 0.06536 0.66505 0.06536 1.00000
O12 O 0.69257 0.06106 0.69257 1.00000
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