MnCuSi2(NiS2)4

Alexandria ALEX

Alex-ID: agm010346430 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MnCuSi2(NiS2)4

Alex-ID

agm010346430

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

275.11

Å³

晶胞参数 a

5.1453

晶胞参数 b

6.3437

晶胞参数 c

9.6530

α 角

89.51

β 角

105.48

γ 角

66.08

组成

元素组成（原子分数）

组成信息

化学式

MnCuSi2(NiS2)4

1.00 · 6.3%

2.00 · 12.5%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.1279

eV/atom

形成能

-0.7396

eV/atom

校正后总能量

-92.1648

原始总能量

-86.8571

电子结构

间接带隙

0.0000

直接带隙

0.0162

费米能级态密度

14.0907

总磁矩

0.6543

μB

其他信息

原型 ID

ABC2D4E8_34_spg1

分解产物

MnNi3S4 Cu3SiS4 Ni3S2 SiS2 SiNi2

计算时间

2024-06-05 22:28:45.064820

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: agm010346430).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010346430
data_agm010346430
_cell_length_a     5.14526
_cell_length_b     6.34367
_cell_length_c     9.65302
_cell_angle_alpha  89.51202
_cell_angle_beta   105.48096
_cell_angle_gamma  66.07910
_cell_volume       275.11238
_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 0.63182 0.62398 0.87641 1.00000
  Cu1 Cu 0.11877 0.12746 0.37258 1.00000
  Si1 Si 0.74338 0.75386 0.25472 1.00000
  Si2 Si 0.25772 0.24636 0.74592 1.00000
  Ni1 Ni 0.37597 0.37886 0.12308 1.00000
  Ni2 Ni 0.87378 0.87058 0.62775 1.00000
  Ni3 Ni 0.00459 0.99527 0.99951 1.00000
  Ni4 Ni 0.49275 0.50328 0.49975 1.00000
  S1 S 0.55810 0.29961 0.93593 1.00000
  S2 S 0.05036 0.81040 0.43721 1.00000
  S3 S 0.82887 0.55085 0.68203 1.00000
  S4 S 0.32241 0.06085 0.18474 1.00000
  S5 S 0.67607 0.45067 0.31034 1.00000
  S6 S 0.17793 0.95136 0.80768 1.00000
  S7 S 0.94431 0.69034 0.07566 1.00000
  S8 S 0.44318 0.18626 0.56671 1.00000

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