Ti2GaNi7Sb2
Alexandria ALEXAlex-ID: agm004590641 · 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
AB2C2D7_153_spg12
TiGaNi2 TiNi3 NiSb
2022-06-26 13:44:58.271720
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004590641).
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 agm004590641
data_agm004590641
_cell_length_a 3.44497
_cell_length_b 3.44497
_cell_length_c 14.89407
_cell_angle_alpha 83.36690
_cell_angle_beta 83.36690
_cell_angle_gamma 90.00431
_cell_volume 174.38551
_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
Ti1 Ti 0.62482 0.62482 0.74928 1.00000
Ti2 Ti 0.37518 0.37518 0.25072 1.00000
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.50000 0.50000 0.00000 1.00000
Ni2 Ni 0.27486 0.27486 0.45223 1.00000
Ni3 Ni 0.72514 0.72514 0.54777 1.00000
Ni4 Ni 0.93525 0.43526 0.13162 1.00000
Ni5 Ni 0.43526 0.93525 0.13162 1.00000
Ni6 Ni 0.56474 0.06475 0.86838 1.00000
Ni7 Ni 0.06475 0.56474 0.86838 1.00000
Sb1 Sb 0.81353 0.81353 0.37527 1.00000
Sb2 Sb 0.18647 0.18647 0.62473 1.00000
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