CaMg3H8
Alexandria ALEXAlex-ID: agm091127470 · 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
AB3C8_8_spg2
Ca19(Mg4H27)2 MgH2
2025-05-27 07:54:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm091127470).
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 agm091127470
data_agm091127470
_cell_length_a 4.93377
_cell_length_b 5.18457
_cell_length_c 7.91947
_cell_angle_alpha 98.51947
_cell_angle_beta 88.54976
_cell_angle_gamma 135.09894
_cell_volume 140.49448
_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
Ca1 Ca 0.10608 0.04920 0.49577 1.00000
Mg1 Mg 0.73874 0.29058 0.20269 1.00000
Mg2 Mg 0.41756 0.82834 0.76876 1.00000
Mg3 Mg 0.96358 0.91357 0.03554 1.00000
H1 H 0.73073 0.06728 0.97424 1.00000
H2 H 0.19210 0.82054 0.19516 1.00000
H3 H 0.00719 0.77631 0.80465 1.00000
H4 H 0.94213 0.11529 0.26121 1.00000
H5 H 0.21034 0.36289 0.74230 1.00000
H6 H 0.51077 0.39531 0.06017 1.00000
H7 H 0.67589 0.45761 0.41181 1.00000
H8 H 0.50488 0.92310 0.54769 1.00000
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