MgSi(H4Pd)2
Alexandria ALEXAlex-ID: agm007480103 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_1982_spg1
Mg6Si7Pd16 Mg2SiPd5 MgPd SiH20
2024-02-09 10:17:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007480103).
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 agm007480103
data_agm007480103
_cell_length_a 5.20040
_cell_length_b 4.89681
_cell_length_c 6.43095
_cell_angle_alpha 104.11591
_cell_angle_beta 75.91976
_cell_angle_gamma 118.20571
_cell_volume 138.38343
_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 0.97060 0.32565 0.05095 1.00000
Si1 Si 0.42467 0.19066 0.47143 1.00000
H1 H 0.69997 0.49524 0.50478 1.00000
H2 H 0.72634 0.59552 0.05753 1.00000
H3 H 0.18522 0.27745 0.47271 1.00000
H4 H 0.38668 0.56436 0.91620 1.00000
H5 H 0.13155 0.72192 0.25911 1.00000
H6 H 0.77216 0.14633 0.79749 1.00000
H7 H 0.83995 0.00421 0.23120 1.00000
H8 H 0.31660 0.02800 0.68744 1.00000
Pd1 Pd 0.48851 0.81840 0.19178 1.00000
Pd2 Pd 0.55772 0.33226 0.85937 1.00000
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