Th2NbOs3
Alexandria ALEXAlex-ID: agm034887227 · 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
AB2C3_8_spg166
Th2NbOs3
2025-04-13 16:50:34
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034887227).
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 agm034887227
data_agm034887227
_cell_length_a 5.32278
_cell_length_b 5.32278
_cell_length_c 5.32278
_cell_angle_alpha 66.19611
_cell_angle_beta 66.19611
_cell_angle_gamma 66.19611
_cell_volume 120.90736
_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
Th1 Th 0.37247 0.37247 0.37247 1.00000
Th2 Th 0.62753 0.62753 0.62753 1.00000
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
Os1 Os 0.50000 0.00000 0.00000 1.00000
Os2 Os 0.00000 0.00000 0.50000 1.00000
Os3 Os 0.00000 0.50000 0.00000 1.00000
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