Ta2Ni3Au2
Alexandria ALEXAlex-ID: agm010079487 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3_95_spg12
TaNi3 Au Ta3Au2
2024-03-07 07:37:51.438873
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010079487).
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 agm010079487
data_agm010079487
_cell_length_a 4.87493
_cell_length_b 4.87493
_cell_length_c 6.50035
_cell_angle_alpha 85.99609
_cell_angle_beta 85.99609
_cell_angle_gamma 42.35964
_cell_volume 103.79414
_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
Ta1 Ta 0.92722 0.92722 0.71223 1.00000
Ta2 Ta 0.07278 0.07278 0.28777 1.00000
Ni1 Ni 0.50000 0.50000 0.00000 1.00000
Ni2 Ni 0.63810 0.63810 0.55627 1.00000
Ni3 Ni 0.36190 0.36190 0.44373 1.00000
Au1 Au 0.79479 0.79479 0.15407 1.00000
Au2 Au 0.20521 0.20521 0.84593 1.00000
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