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Mn2Cr8CuNiSe16

Alexandria ALEX

Alex-ID: agm010446597 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Mn2Cr8CuNiSe16
Alex-ID
agm010446597
元素数
5
位点数
28
空间群
R3m (#160)
晶系
trigonal
体积
579.53
ų
晶胞参数 a
12.8490
Å
晶胞参数 b
12.8490
Å
晶胞参数 c
12.8490
Å
α 角
33.63
°
β 角
33.63
°
γ 角
33.63
°

组成

元素组成（原子分数）
组成信息
化学式
Mn2Cr8CuNiSe16
Mn
2.00 · 7.1%
Cr
8.00 · 28.6%
Cu
1.00 · 3.6%
Ni
1.00 · 3.6%
Se
16.00 · 57.1%

能量与稳定性

凸包上方能量
0.0015
eV/atom
形成能
-0.4963
eV/atom
校正后总能量
-175.0147
eV
原始总能量
-175.0147
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
5.8016
总磁矩
30.9814
μB

其他信息

原型 ID

ABC2D8E16_0_spg160

分解产物

Mn(CrSe2)4 MnCr4CuSe8 CrNi3Se4 Mn3Cr8CuSe16 Cr2Se3

计算时间

2024-10-12 12:15:23.884438

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: agm010446597).

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 agm010446597
data_agm010446597
_cell_length_a     12.84896
_cell_length_b     12.84896
_cell_length_c     12.84896
_cell_angle_alpha  33.62690
_cell_angle_beta   33.62690
_cell_angle_gamma  33.62690
_cell_volume       579.52821
_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
  Mn1 Mn 0.56279 0.56279 0.56279 1.00000
  Mn2 Mn 0.93700 0.93700 0.93700 1.00000
  Cr1 Cr 0.75044 0.75044 0.75044 1.00000
  Cr2 Cr 0.24997 0.24997 0.24997 1.00000
  Cr3 Cr 0.50282 0.50282 0.00210 1.00000
  Cr4 Cr 0.99702 0.99702 0.49792 1.00000
  Cr5 Cr 0.00210 0.50282 0.50282 1.00000
  Cr6 Cr 0.49792 0.99702 0.99702 1.00000
  Cr7 Cr 0.50282 0.00210 0.50282 1.00000
  Cr8 Cr 0.99702 0.49792 0.99702 1.00000
  Cu1 Cu 0.06193 0.06193 0.06193 1.00000
  Ni1 Ni 0.43785 0.43785 0.43785 1.00000
  Se1 Se 0.12802 0.12802 0.12802 1.00000
  Se2 Se 0.63087 0.63087 0.63087 1.00000
  Se3 Se 0.86384 0.86384 0.39631 1.00000
  Se4 Se 0.35923 0.35923 0.89862 1.00000
  Se5 Se 0.39631 0.86384 0.86384 1.00000
  Se6 Se 0.89862 0.35923 0.35923 1.00000
  Se7 Se 0.86384 0.39631 0.86384 1.00000
  Se8 Se 0.35923 0.89862 0.35923 1.00000
  Se9 Se 0.37308 0.37308 0.37308 1.00000
  Se10 Se 0.86878 0.86878 0.86878 1.00000
  Se11 Se 0.63219 0.63219 0.11136 1.00000
  Se12 Se 0.14078 0.14078 0.60121 1.00000
  Se13 Se 0.11136 0.63219 0.63219 1.00000
  Se14 Se 0.60121 0.14078 0.14078 1.00000
  Se15 Se 0.63219 0.11136 0.63219 1.00000
  Se16 Se 0.14078 0.60121 0.14078 1.00000
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