PmMg(H3Au)2
Alexandria ALEXAlex-ID: agm007731336 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_423_spg15
PmH3 MgH6 MgAu3 H6Au
2025-05-27 03:46:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007731336).
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 agm007731336
data_agm007731336
_cell_length_a 5.73811
_cell_length_b 6.67386
_cell_length_c 6.63669
_cell_angle_alpha 105.92056
_cell_angle_beta 102.02145
_cell_angle_gamma 85.69143
_cell_volume 239.00199
_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
Pm1 Pm 0.51429 0.34390 0.21126 1.00000
Pm2 Pm 0.48571 0.65610 0.78875 1.00000
Mg1 Mg 0.27948 0.84400 0.31276 1.00000
Mg2 Mg 0.72053 0.15600 0.68723 1.00000
H1 H 0.07802 0.34758 0.21807 1.00000
H2 H 0.51618 0.04981 0.33538 1.00000
H3 H 0.92197 0.65243 0.78192 1.00000
H4 H 0.48382 0.95019 0.66462 1.00000
H5 H 0.26252 0.00347 0.98702 1.00000
H6 H 0.78443 0.65295 0.26166 1.00000
H7 H 0.73748 0.99653 0.01299 1.00000
H8 H 0.21557 0.34705 0.73834 1.00000
H9 H 0.39897 0.62259 0.43930 1.00000
H10 H 0.32814 0.61444 0.06875 1.00000
H11 H 0.60103 0.37740 0.56070 1.00000
H12 H 0.67186 0.38556 0.93126 1.00000
Au1 Au 0.20267 0.08621 0.76149 1.00000
Au2 Au 0.90784 0.72022 0.55703 1.00000
Au3 Au 0.79732 0.91381 0.23850 1.00000
Au4 Au 0.09216 0.27978 0.44298 1.00000
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