Ba2Mg17
Alexandria ALEXAlex-ID: agm007757555 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B17_0_spg194
Ba2Mg17
2024-08-24 23:44:18.486959
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007757555).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm007757555
data_agm007757555
_cell_length_a 10.60841
_cell_length_b 10.60841
_cell_length_c 10.43834
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1017.33255
_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
Ba1 Ba 0.00000 0.00000 0.25000 1.00000
Ba2 Ba 0.00000 0.00000 0.75000 1.00000
Ba3 Ba 0.66667 0.33333 0.75000 1.00000
Ba4 Ba 0.33333 0.66667 0.25000 1.00000
Mg1 Mg 0.66667 0.33333 0.10408 1.00000
Mg2 Mg 0.33333 0.66667 0.60408 1.00000
Mg3 Mg 0.33333 0.66667 0.89592 1.00000
Mg4 Mg 0.66667 0.33333 0.39592 1.00000
Mg5 Mg 0.00000 0.50000 0.00000 1.00000
Mg6 Mg 0.50000 0.50000 0.00000 1.00000
Mg7 Mg 0.50000 0.00000 0.00000 1.00000
Mg8 Mg 0.00000 0.50000 0.50000 1.00000
Mg9 Mg 0.50000 0.50000 0.50000 1.00000
Mg10 Mg 0.50000 0.00000 0.50000 1.00000
Mg11 Mg 0.95840 0.62806 0.25000 1.00000
Mg12 Mg 0.37194 0.33033 0.25000 1.00000
Mg13 Mg 0.66967 0.04160 0.25000 1.00000
Mg14 Mg 0.04160 0.37194 0.75000 1.00000
Mg15 Mg 0.62806 0.66967 0.75000 1.00000
Mg16 Mg 0.33033 0.95840 0.75000 1.00000
Mg17 Mg 0.33033 0.37194 0.75000 1.00000
Mg18 Mg 0.04160 0.66967 0.75000 1.00000
Mg19 Mg 0.62806 0.95840 0.75000 1.00000
Mg20 Mg 0.66967 0.62806 0.25000 1.00000
Mg21 Mg 0.95840 0.33033 0.25000 1.00000
Mg22 Mg 0.37194 0.04160 0.25000 1.00000
Mg23 Mg 0.33193 0.16597 0.98042 1.00000
Mg24 Mg 0.83403 0.16597 0.98042 1.00000
Mg25 Mg 0.83403 0.66807 0.98042 1.00000
Mg26 Mg 0.66807 0.83403 0.48042 1.00000
Mg27 Mg 0.16597 0.83403 0.48042 1.00000
Mg28 Mg 0.16597 0.33193 0.48042 1.00000
Mg29 Mg 0.16597 0.83403 0.01958 1.00000
Mg30 Mg 0.66807 0.83403 0.01958 1.00000
Mg31 Mg 0.16597 0.33193 0.01958 1.00000
Mg32 Mg 0.83403 0.16597 0.51958 1.00000
Mg33 Mg 0.33193 0.16597 0.51958 1.00000
Mg34 Mg 0.83403 0.66807 0.51958 1.00000
