Zr2Ga3Co
Alexandria ALEXAlex-ID: agm005253337 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_137_spg1
Zr3(Ga2Co)2 Zr2Ga3 ZrGa2Co
2023-05-07 14:00:35.522816
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005253337).
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 agm005253337
data_agm005253337
_cell_length_a 6.36822
_cell_length_b 7.75797
_cell_length_c 7.75796
_cell_angle_alpha 63.16037
_cell_angle_beta 66.75402
_cell_angle_gamma 66.75359
_cell_volume 303.07213
_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 0.48951 0.46263 0.97382 1.00000
Zr2 Zr 0.92770 0.52628 0.04175 1.00000
Zr3 Zr 0.92732 0.04204 0.52615 1.00000
Zr4 Zr 0.48961 0.97358 0.46218 1.00000
Zr5 Zr 0.05440 0.25741 0.74949 1.00000
Zr6 Zr 0.05392 0.74966 0.25727 1.00000
Ga1 Ga 0.53964 0.25446 0.72979 1.00000
Ga2 Ga 0.53922 0.72913 0.25430 1.00000
Ga3 Ga 0.16611 0.34441 0.34441 1.00000
Ga4 Ga 0.82646 0.66327 0.66318 1.00000
Ga5 Ga 0.14388 0.84501 0.84471 1.00000
Ga6 Ga 0.82145 0.16371 0.16351 1.00000
Ga7 Ga 0.27491 0.12181 0.12186 1.00000
Ga8 Ga 0.52237 0.87569 0.87536 1.00000
Ga9 Ga 0.27794 0.61692 0.61694 1.00000
Co1 Co 0.51665 0.37472 0.37561 1.00000
Co2 Co 0.75890 0.49933 0.49923 1.00000
Co3 Co 0.73000 0.99996 0.00041 1.00000
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