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ErMn11Si

Alexandria ALEX

Alex-ID: agm024206648 · 空间群: C2/m (#12)

基础信息

化学式
ErMn11Si
Alex-ID
agm024206648
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
160.48
ų
晶胞参数 a
6.2856
Å
晶胞参数 b
6.2856
Å
晶胞参数 c
6.2903
Å
α 角
82.24
°
β 角
82.24
°
γ 角
136.16
°

组成

元素组成(原子分数)
组成信息
化学式
ErMn11Si
Er
1.00 · 7.7%
Mn
11.00 · 84.6%
Si
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0312
eV/atom
形成能
-0.1036
eV/atom
校正后总能量
-112.1979
eV
原始总能量
-112.1979
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
15.2741
总磁矩
4.4845
μB

其他信息

原型 ID

ABC11_0_spg12

分解产物

ErMnSi Mn

计算时间

2024-11-09 00:46:39.122504

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: agm024206648).

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 agm024206648
data_agm024206648
_cell_length_a     6.28558
_cell_length_b     6.28558
_cell_length_c     6.29033
_cell_angle_alpha  82.23580
_cell_angle_beta   82.23580
_cell_angle_gamma  136.15675
_cell_volume       160.48190
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.27559 0.50672 0.22550 1.00000
  Mn2 Mn 0.72441 0.49328 0.77450 1.00000
  Mn3 Mn 0.49328 0.72441 0.77450 1.00000
  Mn4 Mn 0.50672 0.27559 0.22550 1.00000
  Mn5 Mn 0.36093 0.99423 0.63708 1.00000
  Mn6 Mn 0.63907 0.00577 0.36292 1.00000
  Mn7 Mn 0.00577 0.63907 0.36292 1.00000
  Mn8 Mn 0.99423 0.36093 0.63708 1.00000
  Mn9 Mn 0.50000 0.50000 0.50000 1.00000
  Mn10 Mn 0.00000 0.50000 0.00000 1.00000
  Mn11 Mn 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
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