MnCu12Si(PS8)2

Alexandria ALEX

Alex-ID: agm011102893 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式

MnCu12Si(PS8)2

Alex-ID

agm011102893

元素数

位点数

空间群

I-42m (#121)

晶系

tetragonal

体积

566.12

Å³

晶胞参数 a

9.0263

晶胞参数 b

9.0263

晶胞参数 c

9.0263

α 角

109.45

β 角

109.45

γ 角

109.51

组成

元素组成（原子分数）

组成信息

化学式

MnCu12Si(PS8)2

1.00 · 3.1%

12.00 · 37.5%

1.00 · 3.1%

2.00 · 6.3%

16.00 · 50.0%

能量与稳定性

凸包上方能量

0.0239

eV/atom

形成能

-0.6233

eV/atom

校正后总能量

-161.3164

原始总能量

-150.7010

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

11.4071

总磁矩

1.3810

μB

其他信息

原型 ID

ABC2D12E16_0_spg121

分解产物

MnCu12P3S16 MnCu3S4 Cu3SiS4

计算时间

2025-01-29 09:58:00

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: agm011102893).

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 agm011102893
data_agm011102893
_cell_length_a     9.02628
_cell_length_b     9.02628
_cell_length_c     9.02628
_cell_angle_alpha  109.45137
_cell_angle_beta   109.45137
_cell_angle_gamma  109.51093
_cell_volume       566.11523
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.24447 0.24447 0.50071 1.00000
  Cu2 Cu 0.99917 0.75439 0.25678 1.00000
  Cu3 Cu 0.75439 0.99917 0.25678 1.00000
  Cu4 Cu 0.75553 0.25624 0.00000 1.00000
  Cu5 Cu 0.00083 0.25762 0.75522 1.00000
  Cu6 Cu 0.24561 0.50239 0.24478 1.00000
  Cu7 Cu 0.74376 0.74376 0.49929 1.00000
  Cu8 Cu 0.49761 0.74238 0.74322 1.00000
  Cu9 Cu 0.74238 0.49761 0.74322 1.00000
  Cu10 Cu 0.25624 0.75553 0.00000 1.00000
  Cu11 Cu 0.50239 0.24561 0.24478 1.00000
  Cu12 Cu 0.25762 0.00083 0.75522 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  P1 P 0.00000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.50000 1.00000
  S1 S 0.25858 0.25858 0.76183 1.00000
  S2 S 0.00086 0.73677 0.50443 1.00000
  S3 S 0.73677 0.00086 0.50443 1.00000
  S4 S 0.74142 0.50324 0.00000 1.00000
  S5 S 0.99914 0.50356 0.73591 1.00000
  S6 S 0.26323 0.76766 0.26409 1.00000
  S7 S 0.49676 0.49676 0.23817 1.00000
  S8 S 0.23234 0.49644 0.49557 1.00000
  S9 S 0.49644 0.23234 0.49557 1.00000
  S10 S 0.50324 0.74142 0.00000 1.00000
  S11 S 0.76766 0.26323 0.26409 1.00000
  S12 S 0.50356 0.99914 0.73591 1.00000
  S13 S 0.99961 0.99961 0.24135 1.00000
  S14 S 0.00039 0.24174 0.00000 1.00000
  S15 S 0.75826 0.75826 0.75865 1.00000
  S16 S 0.24174 0.00039 0.00000 1.00000

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