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MnCdCu4(SiSe4)2

Alexandria ALEX

Alex-ID: agm010355253 · 空间群: Pm (#6)

基础信息

化学式
MnCdCu4(SiSe4)2
Alex-ID
agm010355253
元素数
5
位点数
16
空间群
Pm (#6)
晶系
monoclinic
体积
362.01
ų
晶胞参数 a
8.0315
Å
晶胞参数 b
6.5832
Å
晶胞参数 c
6.8467
Å
α 角
89.99
°
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
MnCdCu4(SiSe4)2
Mn
1.00 · 6.3%
Cd
1.00 · 6.3%
Cu
4.00 · 25.0%
Si
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0190
eV/atom
形成能
-0.3419
eV/atom
校正后总能量
-70.9743
eV
原始总能量
-70.9743
eV

电子结构

间接带隙
0.4406
eV
直接带隙
0.4406
eV
费米能级态密度
-0.0577
总磁矩
4.9828
μB

其他信息

原型 ID

ABC2D4E8_30_spg6

分解产物

Cu3SiSe4 Mn2CuSe4 CdSe Cu SiSe2

计算时间

2024-04-10 17:11:53.008166

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: agm010355253).

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 agm010355253
data_agm010355253
_cell_length_a     8.03150
_cell_length_b     6.58323
_cell_length_c     6.84672
_cell_angle_alpha  89.99092
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.00768
_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 0.50000 0.68967 0.34512 1.00000
  Cd1 Cd 0.00000 0.19677 0.64866 1.00000
  Cu1 Cu 0.74609 0.69864 0.82671 1.00000
  Cu2 Cu 0.25391 0.69864 0.82671 1.00000
  Cu3 Cu 0.74218 0.20266 0.17869 1.00000
  Cu4 Cu 0.25782 0.20266 0.17869 1.00000
  Si1 Si 0.00000 0.69498 0.32417 1.00000
  Si2 Si 0.50000 0.18982 0.67474 1.00000
  Se1 Se 0.76404 0.56971 0.16371 1.00000
  Se2 Se 0.23596 0.56971 0.16371 1.00000
  Se3 Se 0.72813 0.06718 0.84469 1.00000
  Se4 Se 0.27187 0.06718 0.84469 1.00000
  Se5 Se 0.00000 0.04661 0.28815 1.00000
  Se6 Se 0.50000 0.54469 0.68644 1.00000
  Se7 Se 0.00000 0.60369 0.65196 1.00000
  Se8 Se 0.50000 0.07739 0.35311 1.00000
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