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MnSiOs

Alexandria ALEX

Alex-ID: agm002241971 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
MnSiOs
Alex-ID
agm002241971
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
154.24
ų
晶胞参数 a
4.0155
Å
晶胞参数 b
5.0724
Å
晶胞参数 c
7.5726
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

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

能量与稳定性

凸包上方能量
0.0568
eV/atom
形成能
-0.2607
eV/atom
校正后总能量
-106.4179
eV
原始总能量
-106.4179
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
6.2143
总磁矩
9.4360
μB

其他信息

原型 ID

ABC_31_spg59

分解产物

Mn2SiOs Si3Os2 Os

计算时间

2018-07-23 14:10:56

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: agm002241971).

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 agm002241971
data_agm002241971
_cell_length_a     4.01548
_cell_length_b     5.07242
_cell_length_c     7.57264
_cell_angle_alpha  90.00166
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.24087
_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 0.75000 0.80093 0.10759 1.00000
  Si2 Si 0.25000 0.19906 0.89241 1.00000
  Si3 Si 0.75000 0.30091 0.39240 1.00000
  Si4 Si 0.25000 0.69910 0.60760 1.00000
  Mn1 Mn 0.25000 0.54226 0.26981 1.00000
  Mn2 Mn 0.25000 0.04225 0.23020 1.00000
  Mn3 Mn 0.75000 0.95775 0.76980 1.00000
  Mn4 Mn 0.75000 0.45774 0.73019 1.00000
  Os1 Os 0.25000 0.69632 0.93788 1.00000
  Os2 Os 0.75000 0.80367 0.43787 1.00000
  Os3 Os 0.25000 0.19634 0.56213 1.00000
  Os4 Os 0.75000 0.30368 0.06212 1.00000
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