Mn2Be4Si3
Alexandria ALEXAlex-ID: agm005692060 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_730_spg2
MnBe2Si Si
2023-06-26 19:02:48.811278
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692060).
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 agm005692060
data_agm005692060
_cell_length_a 3.89941
_cell_length_b 6.53322
_cell_length_c 7.66342
_cell_angle_alpha 93.17437
_cell_angle_beta 94.20691
_cell_angle_gamma 95.20838
_cell_volume 193.52212
_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 0.59181 0.25800 0.35723 1.00000
Mn2 Mn 0.93037 0.62545 0.89132 1.00000
Mn3 Mn 0.40819 0.74200 0.64277 1.00000
Mn4 Mn 0.06963 0.37455 0.10868 1.00000
Be1 Be 0.43954 0.90452 0.37905 1.00000
Be2 Be 0.08633 0.73427 0.16777 1.00000
Be3 Be 0.56046 0.09548 0.62095 1.00000
Be4 Be 0.91367 0.26573 0.83223 1.00000
Be5 Be 0.09127 0.20897 0.53662 1.00000
Be6 Be 0.40468 0.44681 0.84544 1.00000
Be7 Be 0.90873 0.79102 0.46338 1.00000
Be8 Be 0.59532 0.55319 0.15456 1.00000
Si1 Si 0.03226 0.07218 0.25502 1.00000
Si2 Si 0.47201 0.81981 0.95670 1.00000
Si3 Si 0.96774 0.92782 0.74498 1.00000
Si4 Si 0.52799 0.18019 0.04330 1.00000
Si5 Si 0.23937 0.52559 0.39005 1.00000
Si6 Si 0.76063 0.47441 0.60995 1.00000
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