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ScMn11Be

Alexandria ALEX

Alex-ID: agm024118036 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
ScMn11Be
Alex-ID
agm024118036
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
148.63
ų
晶胞参数 a
6.0908
Å
晶胞参数 b
6.0908
Å
晶胞参数 c
6.2361
Å
α 角
82.32
°
β 角
82.32
°
γ 角
136.47
°

组成

元素组成（原子分数）
组成信息
化学式
ScMn11Be
Sc
1.00 · 7.7%
Mn
11.00 · 84.6%
Be
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0293
eV/atom
形成能
-0.0384
eV/atom
校正后总能量
-111.4220
eV
原始总能量
-111.4220
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0120
eV
费米能级态密度
16.8891
总磁矩
1.0872
μB

其他信息

原型 ID

ABC11_0_spg12

分解产物

Mn2Be ScMn2 Mn

计算时间

2024-11-05 07:51:41.303295

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: agm024118036).

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 agm024118036
data_agm024118036
_cell_length_a     6.09080
_cell_length_b     6.09080
_cell_length_c     6.23609
_cell_angle_alpha  82.32401
_cell_angle_beta   82.32401
_cell_angle_gamma  136.47322
_cell_volume       148.62834
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.51026 0.72345 0.77736 1.00000
  Mn2 Mn 0.48974 0.27655 0.22264 1.00000
  Mn3 Mn 0.27655 0.48974 0.22264 1.00000
  Mn4 Mn 0.72345 0.51026 0.77736 1.00000
  Mn5 Mn 0.00580 0.64595 0.36280 1.00000
  Mn6 Mn 0.99420 0.35405 0.63720 1.00000
  Mn7 Mn 0.35405 0.99420 0.63720 1.00000
  Mn8 Mn 0.64595 0.00580 0.36280 1.00000
  Mn9 Mn 0.50000 0.50000 0.50000 1.00000
  Mn10 Mn 0.50000 0.00000 0.00000 1.00000
  Mn11 Mn 0.00000 0.50000 0.00000 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
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