MgIn(H3Au)2
Alexandria ALEXAlex-ID: agm008019367 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_2379_spg15
MgH6 MgAu3 InAu H6Au
2024-02-09 04:08:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008019367).
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 agm008019367
data_agm008019367
_cell_length_a 8.89903
_cell_length_b 8.89903
_cell_length_c 4.91151
_cell_angle_alpha 83.40899
_cell_angle_beta 83.40899
_cell_angle_gamma 137.20778
_cell_volume 250.81484
_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 0.93556 0.06444 0.75000 1.00000
Mg2 Mg 0.06444 0.93556 0.25000 1.00000
In1 In 0.27544 0.72456 0.75000 1.00000
In2 In 0.72456 0.27544 0.25000 1.00000
H1 H 0.77287 0.57986 0.09528 1.00000
H2 H 0.42014 0.22713 0.40472 1.00000
H3 H 0.22713 0.42014 0.90472 1.00000
H4 H 0.57986 0.77287 0.59528 1.00000
H5 H 0.78647 0.84742 0.13304 1.00000
H6 H 0.15258 0.21353 0.36696 1.00000
H7 H 0.21353 0.15258 0.86696 1.00000
H8 H 0.84742 0.78647 0.63304 1.00000
H9 H 0.97653 0.62856 0.43892 1.00000
H10 H 0.37144 0.02347 0.06108 1.00000
H11 H 0.02347 0.37144 0.56108 1.00000
H12 H 0.62856 0.97653 0.93892 1.00000
Au1 Au 0.61357 0.87460 0.26483 1.00000
Au2 Au 0.12540 0.38643 0.23517 1.00000
Au3 Au 0.38643 0.12540 0.73517 1.00000
Au4 Au 0.87460 0.61357 0.76483 1.00000
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