Mg2(PH3)3
Alexandria ALEXAlex-ID: agm006201071 · 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
A2B3C9_1561_spg1
MgH6 PH4 Mg3P2
2024-02-22 03:23:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201071).
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 agm006201071
data_agm006201071
_cell_length_a 4.51349
_cell_length_b 7.19728
_cell_length_c 8.72739
_cell_angle_alpha 81.67322
_cell_angle_beta 75.27316
_cell_angle_gamma 49.75865
_cell_volume 209.22841
_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 0.26066 0.23952 0.99657 1.00000
Mg2 Mg 0.20669 0.70888 0.16937 1.00000
P1 P 0.84474 0.54533 0.23025 1.00000
P2 P 0.98579 0.03533 0.96675 1.00000
P3 P 0.11769 0.49753 0.72183 1.00000
H1 H 0.33408 0.93629 0.49996 1.00000
H2 H 0.20970 0.01561 0.57439 1.00000
H3 H 0.84824 0.54098 0.63724 1.00000
H4 H 0.69677 0.08567 0.34575 1.00000
H5 H 0.00141 0.73474 0.70713 1.00000
H6 H 0.96932 0.36761 0.35064 1.00000
H7 H 0.87163 0.01062 0.38598 1.00000
H8 H 0.20537 0.89212 0.82328 1.00000
H9 H 0.44791 0.38977 0.59087 1.00000
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