Mn2Be17
Alexandria ALEXAlex-ID: agm007757634 · 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
MnBe12 MnBe2
2025-01-02 04:51:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007757634).
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 agm007757634
data_agm007757634
_cell_length_a 7.16863
_cell_length_b 7.16863
_cell_length_c 7.06373
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 314.36680
_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
Mn1 Mn 0.00000 0.00000 0.25000 1.00000
Mn2 Mn 0.00000 0.00000 0.75000 1.00000
Mn3 Mn 0.33333 0.66667 0.75000 1.00000
Mn4 Mn 0.66667 0.33333 0.25000 1.00000
Be1 Be 0.33333 0.66667 0.40204 1.00000
Be2 Be 0.66667 0.33333 0.59796 1.00000
Be3 Be 0.66667 0.33333 0.90204 1.00000
Be4 Be 0.33333 0.66667 0.09796 1.00000
Be5 Be 0.50000 0.50000 0.50000 1.00000
Be6 Be 0.50000 0.00000 0.50000 1.00000
Be7 Be 0.00000 0.50000 0.50000 1.00000
Be8 Be 0.50000 0.50000 0.00000 1.00000
Be9 Be 0.50000 0.00000 0.00000 1.00000
Be10 Be 0.00000 0.50000 0.00000 1.00000
Be11 Be 0.33000 0.35814 0.25000 1.00000
Be12 Be 0.64186 0.97186 0.25000 1.00000
Be13 Be 0.02814 0.67000 0.25000 1.00000
Be14 Be 0.64186 0.67000 0.25000 1.00000
Be15 Be 0.02814 0.35814 0.25000 1.00000
Be16 Be 0.33000 0.97186 0.25000 1.00000
Be17 Be 0.67000 0.64186 0.75000 1.00000
Be18 Be 0.35814 0.02814 0.75000 1.00000
Be19 Be 0.97186 0.33000 0.75000 1.00000
Be20 Be 0.35814 0.33000 0.75000 1.00000
Be21 Be 0.97186 0.64186 0.75000 1.00000
Be22 Be 0.67000 0.02814 0.75000 1.00000
Be23 Be 0.16355 0.83645 0.51676 1.00000
Be24 Be 0.16355 0.32710 0.51676 1.00000
Be25 Be 0.67290 0.83645 0.51676 1.00000
Be26 Be 0.83645 0.16355 0.48324 1.00000
Be27 Be 0.83645 0.67290 0.48324 1.00000
Be28 Be 0.32710 0.16355 0.48324 1.00000
Be29 Be 0.83645 0.16355 0.01676 1.00000
Be30 Be 0.83645 0.67290 0.01676 1.00000
Be31 Be 0.32710 0.16355 0.01676 1.00000
Be32 Be 0.16355 0.83645 0.98324 1.00000
Be33 Be 0.16355 0.32710 0.98324 1.00000
Be34 Be 0.67290 0.83645 0.98324 1.00000
