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MnCu2SiS4

Alexandria ALEX

Alex-ID: agm005223464 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式
MnCu2SiS4
Alex-ID
agm005223464
元素数
4
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
298.20
ų
晶胞参数 a
6.1881
Å
晶胞参数 b
6.4159
Å
晶胞参数 c
7.5108
Å
α 角
90.00
°
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
MnCu2SiS4
Mn
2.00 · 12.5%
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
0.0016
eV/atom
形成能
-0.8243
eV/atom
校正后总能量
-92.0331
eV
原始总能量
-86.7255
eV

电子结构

间接带隙
0.6682
eV
直接带隙
0.6896
eV
费米能级态密度
-0.0487
总磁矩
9.9985
μB

其他信息

原型 ID

ABC2D4_5_spg31

分解产物

Mn2CuS4 Cu SiS2

计算时间

2022-12-12 11:04:53.375650

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: agm005223464).

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 agm005223464
data_agm005223464
_cell_length_a     6.18809
_cell_length_b     6.41593
_cell_length_c     7.51077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.19517
_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 0.33000 0.15477 0.00000 1.00000
  Mn2 Mn 0.83000 0.84523 0.50000 1.00000
  Cu1 Cu 0.32066 0.67658 0.74859 1.00000
  Cu2 Cu 0.82066 0.32342 0.75141 1.00000
  Cu3 Cu 0.32066 0.67658 0.25141 1.00000
  Cu4 Cu 0.82066 0.32342 0.24859 1.00000
  Si1 Si 0.33084 0.17505 0.50000 1.00000
  Si2 Si 0.83084 0.82495 0.00000 1.00000
  S1 S 0.98171 0.18761 0.50000 1.00000
  S2 S 0.48171 0.81239 0.00000 1.00000
  S3 S 0.45016 0.33558 0.26698 1.00000
  S4 S 0.95016 0.66442 0.23302 1.00000
  S5 S 0.94092 0.14371 0.00000 1.00000
  S6 S 0.44092 0.85629 0.50000 1.00000
  S7 S 0.45016 0.33558 0.73302 1.00000
  S8 S 0.95016 0.66442 0.76698 1.00000
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