Th3Nb2H9
Alexandria ALEXAlex-ID: agm006199775 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_196_spg12
ThH3 Nb13H2 ThH2
2024-02-02 04:21:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006199775).
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 agm006199775
data_agm006199775
_cell_length_a 5.43753
_cell_length_b 5.43747
_cell_length_c 6.49899
_cell_angle_alpha 89.57292
_cell_angle_beta 90.42688
_cell_angle_gamma 120.67185
_cell_volume 165.26445
_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
Nb1 Nb 0.33352 0.66648 0.82801 1.00000
Nb2 Nb 0.66648 0.33352 0.17199 1.00000
Th1 Th 0.33405 0.66595 0.33698 1.00000
Th2 Th 0.00000 0.00000 0.00000 1.00000
Th3 Th 0.66595 0.33405 0.66302 1.00000
H1 H 0.83596 0.67629 0.33822 1.00000
H2 H 0.83834 0.16166 0.33688 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.16166 0.83834 0.66312 1.00000
H5 H 0.67629 0.83596 0.66178 1.00000
H6 H 0.32371 0.16404 0.33822 1.00000
H7 H 0.16404 0.32371 0.66178 1.00000
H8 H 0.00000 0.50000 0.00000 1.00000
H9 H 0.50000 0.50000 0.00000 1.00000
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