Mg3Ge9B36C
Alexandria ALEXAlex-ID: agm008969488 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C9D36_0_spg160
Mg(GeB6)2 Mg2B24C Ge
2025-01-02 04:56:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008969488).
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 agm008969488
data_agm008969488
_cell_length_a 8.12949
_cell_length_b 8.12949
_cell_length_c 8.12949
_cell_angle_alpha 77.74067
_cell_angle_beta 77.74067
_cell_angle_gamma 77.74067
_cell_volume 505.11315
_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 0.99802 0.51684 0.51684 1.00000
Mg2 Mg 0.51684 0.51684 0.99802 1.00000
Mg3 Mg 0.51684 0.99802 0.51684 1.00000
Ge1 Ge 0.42276 0.42276 0.42276 1.00000
Ge2 Ge 0.56824 0.56824 0.56824 1.00000
Ge3 Ge 0.25459 0.65911 0.25459 1.00000
Ge4 Ge 0.65911 0.25459 0.25459 1.00000
Ge5 Ge 0.25459 0.25459 0.65911 1.00000
Ge6 Ge 0.74100 0.34143 0.74100 1.00000
Ge7 Ge 0.34143 0.74100 0.74100 1.00000
Ge8 Ge 0.74100 0.74100 0.34143 1.00000
Ge9 Ge 0.04386 0.04386 0.04386 1.00000
B1 B 0.00704 0.00704 0.29961 1.00000
B2 B 0.00704 0.29961 0.00704 1.00000
B3 B 0.29961 0.00704 0.00704 1.00000
B4 B 0.97902 0.97902 0.72243 1.00000
B5 B 0.97902 0.72243 0.97902 1.00000
B6 B 0.72243 0.97902 0.97902 1.00000
B7 B 0.01829 0.19889 0.37512 1.00000
B8 B 0.19889 0.37512 0.01829 1.00000
B9 B 0.37512 0.01829 0.19889 1.00000
B10 B 0.37512 0.19889 0.01829 1.00000
B11 B 0.19889 0.01829 0.37512 1.00000
B12 B 0.01829 0.37512 0.19889 1.00000
B13 B 0.97676 0.79749 0.62729 1.00000
B14 B 0.79749 0.62729 0.97676 1.00000
B15 B 0.62729 0.97676 0.79749 1.00000
B16 B 0.62729 0.79749 0.97676 1.00000
B17 B 0.79749 0.97676 0.62729 1.00000
B18 B 0.97676 0.62729 0.79749 1.00000
B19 B 0.82414 0.10694 0.42046 1.00000
B20 B 0.10694 0.42046 0.82414 1.00000
B21 B 0.42046 0.82414 0.10694 1.00000
B22 B 0.42046 0.10694 0.82414 1.00000
B23 B 0.10694 0.82414 0.42046 1.00000
B24 B 0.82414 0.42046 0.10694 1.00000
B25 B 0.16961 0.89063 0.58797 1.00000
B26 B 0.89063 0.58797 0.16961 1.00000
B27 B 0.58797 0.16961 0.89063 1.00000
B28 B 0.58797 0.89063 0.16961 1.00000
B29 B 0.89063 0.16961 0.58797 1.00000
B30 B 0.16961 0.58797 0.89063 1.00000
B31 B 0.87674 0.87674 0.44507 1.00000
B32 B 0.87674 0.44507 0.87674 1.00000
B33 B 0.44507 0.87674 0.87674 1.00000
B34 B 0.11649 0.11649 0.56405 1.00000
B35 B 0.11649 0.56405 0.11649 1.00000
B36 B 0.56405 0.11649 0.11649 1.00000
C1 C 0.92934 0.92934 0.92934 1.00000
