NaSc(TeO3)2
Alexandria ALEXAlex-ID: agm004975813 · 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_1869_spg15
NaSc(Te2O5)2 Na2TeO3 Sc2O3
2022-07-30 21:54:18.197102
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004975813).
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 agm004975813
data_agm004975813
_cell_length_a 5.88149
_cell_length_b 7.95225
_cell_length_c 7.95225
_cell_angle_alpha 93.91011
_cell_angle_beta 98.92283
_cell_angle_gamma 98.92283
_cell_volume 361.36255
_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 0.25000 0.42701 0.57299 1.00000
Na2 Na 0.75000 0.57299 0.42701 1.00000
Sc1 Sc 0.25000 0.92481 0.07519 1.00000
Sc2 Sc 0.75000 0.07519 0.92481 1.00000
Te1 Te 0.35239 0.86511 0.62414 1.00000
Te2 Te 0.14761 0.37586 0.13489 1.00000
Te3 Te 0.64761 0.13489 0.37586 1.00000
Te4 Te 0.85239 0.62414 0.86511 1.00000
O1 O 0.93140 0.87666 0.88600 1.00000
O2 O 0.56860 0.11400 0.12334 1.00000
O3 O 0.06860 0.12334 0.11400 1.00000
O4 O 0.43140 0.88600 0.87666 1.00000
O5 O 0.39785 0.93318 0.34307 1.00000
O6 O 0.10215 0.65693 0.06682 1.00000
O7 O 0.60215 0.06682 0.65693 1.00000
O8 O 0.89785 0.34307 0.93318 1.00000
O9 O 0.01566 0.59308 0.68547 1.00000
O10 O 0.48434 0.31453 0.40692 1.00000
O11 O 0.98434 0.40692 0.31453 1.00000
O12 O 0.51566 0.68547 0.59308 1.00000
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