MgNi2(AuO2)3
Alexandria ALEXAlex-ID: agm017390729 · 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
AB2C3D6_1_spg12
NiAuO2 Au2O3 MgO Au
2024-12-28 23:48:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017390729).
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 agm017390729
data_agm017390729
_cell_length_a 5.26243
_cell_length_b 5.26243
_cell_length_c 6.33213
_cell_angle_alpha 82.01849
_cell_angle_beta 97.98151
_cell_angle_gamma 60.01903
_cell_volume 145.92134
_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
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.66665 0.66665 0.00000 1.00000
Ni2 Ni 0.33335 0.33335 0.00000 1.00000
Au1 Au 0.82842 0.82842 0.50000 1.00000
Au2 Au 0.17158 0.17158 0.50000 1.00000
Au3 Au 0.50000 0.50000 0.50000 1.00000
O1 O 0.94257 0.71441 0.83076 1.00000
O2 O 0.39921 0.60079 0.16878 1.00000
O3 O 0.05743 0.28559 0.16924 1.00000
O4 O 0.28559 0.05743 0.83076 1.00000
O5 O 0.60079 0.39921 0.83122 1.00000
O6 O 0.71441 0.94257 0.16924 1.00000
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