Th2Nb2Sn2C
Alexandria ALEXAlex-ID: agm023923585 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_132_spg139
Nb2C ThSn2 Th5Sn4
2024-11-01 16:09:32.571150
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm023923585).
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 agm023923585
data_agm023923585
_cell_length_a 8.63563
_cell_length_b 8.63563
_cell_length_c 8.63563
_cell_angle_alpha 150.02403
_cell_angle_beta 150.02403
_cell_angle_gamma 42.90614
_cell_volume 160.35102
_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 0.16255 0.16255 0.00000 1.00000
Th2 Th 0.83745 0.83745 0.00000 1.00000
Nb1 Nb 0.00000 0.50000 0.50000 1.00000
Nb2 Nb 0.50000 0.00000 0.50000 1.00000
Sn1 Sn 0.37332 0.37332 0.00000 1.00000
Sn2 Sn 0.62668 0.62668 0.00000 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
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