Zr2TaNb3
Alexandria ALEXAlex-ID: agm034945232 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_125_spg123
Ta2Nb TaNb4 Zr
2024-10-23 00:38:47.919939
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034945232).
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 agm034945232
data_agm034945232
_cell_length_a 3.38796
_cell_length_b 3.38796
_cell_length_c 10.30289
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 118.25914
_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
Zr1 Zr 0.00000 0.00000 0.83063 1.00000
Zr2 Zr 0.00000 0.00000 0.16937 1.00000
Ta1 Ta 0.00000 0.00000 0.50000 1.00000
Nb1 Nb 0.50000 0.50000 0.00000 1.00000
Nb2 Nb 0.50000 0.50000 0.65110 1.00000
Nb3 Nb 0.50000 0.50000 0.34890 1.00000
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