Sm2TaInO6
Alexandria ALEXAlex-ID: agm002303545 · 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
ABC2D6_244_spg1
Sm3TaO7 SmTaO4 In InO
2019-01-09 15:05:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002303545).
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 agm002303545
data_agm002303545
_cell_length_a 6.55506
_cell_length_b 6.22030
_cell_length_c 5.63823
_cell_angle_alpha 112.52028
_cell_angle_beta 118.91738
_cell_angle_gamma 104.13639
_cell_volume 157.50274
_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
In1 In 0.02710 0.07473 0.01883 1.00000
O1 O 0.63146 0.86454 0.11475 1.00000
O2 O 0.23323 0.52694 0.09058 1.00000
O3 O 0.54635 0.24515 0.69583 1.00000
O4 O 0.38919 0.17448 0.03153 1.00000
O5 O 0.18557 0.38893 0.54539 1.00000
O6 O 0.87087 0.62655 0.39026 1.00000
Sm1 Sm 0.32006 0.80363 0.59937 1.00000
Sm2 Sm 0.80075 0.30701 0.52003 1.00000
Ta1 Ta 0.49533 0.48807 0.99342 1.00000
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