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MnSiB

Alexandria ALEX

Alex-ID: agm002020992 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
MnSiB
Alex-ID
agm002020992
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
123.14
ų
晶胞参数 a
4.3312
Å
晶胞参数 b
4.8917
Å
晶胞参数 c
5.8680
Å
α 角
90.00
°
β 角
97.92
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
MnSiB
Si
4.00 · 33.3%
Mn
4.00 · 33.3%
B
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1685
eV/atom
形成能
-0.2263
eV/atom
校正后总能量
-87.7952
eV
原始总能量
-87.7952
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
4.1881
总磁矩
0.0001
μB

其他信息

原型 ID

ABC_3374_spg12

分解产物

Mn4Si7 MnB4 MnB

计算时间

2021-09-28 10:38:33

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002020992).

文献引用

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

BibTeX 
@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...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm002020992
data_agm002020992
_cell_length_a     4.33124
_cell_length_b     4.89166
_cell_length_c     5.86798
_cell_angle_alpha  90.00000
_cell_angle_beta   97.91969
_cell_angle_gamma  90.00000
_cell_volume       123.13903
_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
  Si1 Si 0.00000 0.75403 0.00000 1.00000
  Si2 Si 0.00000 0.24597 0.00000 1.00000
  Si3 Si 0.00000 0.25403 0.50000 1.00000
  Si4 Si 0.00000 0.74597 0.50000 1.00000
  Mn1 Mn 0.63888 0.00000 0.21401 1.00000
  Mn2 Mn 0.36112 0.00000 0.78599 1.00000
  Mn3 Mn 0.63888 0.50000 0.71401 1.00000
  Mn4 Mn 0.36112 0.50000 0.28599 1.00000
  B1 B 0.50000 0.82201 0.50000 1.00000
  B2 B 0.50000 0.17799 0.50000 1.00000
  B3 B 0.50000 0.32201 0.00000 1.00000
  B4 B 0.50000 0.67799 0.00000 1.00000
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