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Sm3Mn3Os4

Alexandria ALEX

Alex-ID: agm008606472 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
Sm3Mn3Os4
Alex-ID
agm008606472
元素数
3
位点数
10
空间群
Amm2 (#38)
晶系
orthorhombic
体积
195.45
ų
晶胞参数 a
6.6336
Å
晶胞参数 b
6.6336
Å
晶胞参数 c
4.4796
Å
α 角
90.00
°
β 角
90.00
°
γ 角
97.47
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3Mn3Os4
Sm
3.00 · 30.0%
Mn
3.00 · 30.0%
Os
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2957
eV/atom
形成能
0.1635
eV/atom
校正后总能量
-84.9635
eV
原始总能量
-84.9635
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
10.4482
总磁矩
8.9847
μB

其他信息

原型 ID

A3B3C4_27_spg38

分解产物

Sm2MnOs3 Sm5Os2 Mn

计算时间

2024-06-24 11:46:51.546035

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: agm008606472).

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 agm008606472
data_agm008606472
_cell_length_a     6.63363
_cell_length_b     6.63363
_cell_length_c     4.47956
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.47386
_cell_volume       195.44858
_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
  Sm1 Sm 0.83202 0.83202 0.00000 1.00000
  Sm2 Sm 0.30727 0.66973 0.00000 1.00000
  Sm3 Sm 0.66973 0.30727 0.00000 1.00000
  Mn1 Mn 0.52781 0.98514 0.50000 1.00000
  Mn2 Mn 0.98514 0.52781 0.50000 1.00000
  Mn3 Mn 0.17812 0.17812 0.00000 1.00000
  Os1 Os 0.60731 0.60731 0.50000 1.00000
  Os2 Os 0.32962 0.32962 0.50000 1.00000
  Os3 Os 0.90786 0.15511 0.50000 1.00000
  Os4 Os 0.15511 0.90786 0.50000 1.00000
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