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MnZnCu4(SiS4)2

Alexandria ALEX

Alex-ID: agm010284231 · 空间群: Amm2 (#38)

基础信息

化学式
MnZnCu4(SiS4)2
Alex-ID
agm010284231
元素数
5
位点数
16
空间群
Amm2 (#38)
晶系
orthorhombic
体积
295.56
ų
晶胞参数 a
6.4407
Å
晶胞参数 b
6.4407
Å
晶胞参数 c
7.5198
Å
α 角
90.00
°
β 角
90.00
°
γ 角
108.65
°

组成

元素组成(原子分数)
组成信息
化学式
MnZnCu4(SiS4)2
Mn
1.00 · 6.3%
Zn
1.00 · 6.3%
Cu
4.00 · 25.0%
Si
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0039
eV/atom
形成能
-0.8440
eV/atom
校正后总能量
-84.4567
eV
原始总能量
-79.1490
eV

电子结构

间接带隙
0.7724
eV
直接带隙
0.7724
eV
费米能级态密度
-0.0421
总磁矩
4.9722
μB

其他信息

原型 ID

ABC2D4E8_4_spg38

分解产物

ZnCu2SiS4 Mn2CuS4 Cu SiS2

计算时间

2024-08-04 20:32:50.283397

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: agm010284231).

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 agm010284231
data_agm010284231
_cell_length_a     6.44069
_cell_length_b     6.44069
_cell_length_c     7.51977
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.64782
_cell_volume       295.56293
_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 0.99922 0.00078 0.00000 1.00000
  Zn1 Zn 0.50074 0.49926 0.50000 1.00000
  Cu1 Cu 0.00126 0.50137 0.75028 1.00000
  Cu2 Cu 0.49863 0.99874 0.24972 1.00000
  Cu3 Cu 0.49863 0.99874 0.75028 1.00000
  Cu4 Cu 0.00126 0.50137 0.24972 1.00000
  Si1 Si 0.99864 0.00136 0.50000 1.00000
  Si2 Si 0.50130 0.49870 0.00000 1.00000
  S1 S 0.87537 0.12463 0.27000 1.00000
  S2 S 0.37771 0.62229 0.76778 1.00000
  S3 S 0.87537 0.12463 0.73000 1.00000
  S4 S 0.37771 0.62229 0.23222 1.00000
  S5 S 0.39328 0.14518 0.00000 1.00000
  S6 S 0.89140 0.64536 0.50000 1.00000
  S7 S 0.85482 0.60672 0.00000 1.00000
  S8 S 0.35464 0.10860 0.50000 1.00000
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