MnCo2Ni9S16

Alexandria ALEX

Alex-ID: agm010437814 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式

MnCo2Ni9S16

Alex-ID

agm010437814

元素数

位点数

空间群

R3m (#160)

晶系

trigonal

体积

416.71

Å³

晶胞参数 a

11.5330

晶胞参数 b

11.5330

晶胞参数 c

11.5330

α 角

33.52

β 角

33.52

γ 角

33.52

组成

元素组成（原子分数）

组成信息

化学式

MnCo2Ni9S16

1.00 · 3.6%

2.00 · 7.1%

9.00 · 32.1%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0456

eV/atom

形成能

-0.7562

eV/atom

校正后总能量

-162.6839

原始总能量

-152.0685

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

14.6910

总磁矩

-0.0022

μB

其他信息

原型 ID

AB2C9D16_4_spg160

分解产物

Co(NiS2)2 CoNi5S8 Mn2NiS4

计算时间

2024-06-01 21:14:54.773724

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: agm010437814).

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 agm010437814
data_agm010437814
_cell_length_a     11.53299
_cell_length_b     11.53299
_cell_length_c     11.53299
_cell_angle_alpha  33.52225
_cell_angle_beta   33.52225
_cell_angle_gamma  33.52225
_cell_volume       416.70788
_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 0.56204 0.56204 0.56204 1.00000
  Co1 Co 0.43741 0.43741 0.43741 1.00000
  Co2 Co 0.93765 0.93765 0.93765 1.00000
  Ni1 Ni 0.74994 0.74994 0.74994 1.00000
  Ni2 Ni 0.25041 0.25041 0.25041 1.00000
  Ni3 Ni 0.49984 0.00000 0.00000 1.00000
  Ni4 Ni 0.00066 0.49964 0.49964 1.00000
  Ni5 Ni 0.49964 0.00066 0.49964 1.00000
  Ni6 Ni 0.00000 0.49984 0.00000 1.00000
  Ni7 Ni 0.49964 0.49964 0.00066 1.00000
  Ni8 Ni 0.00000 0.00000 0.49984 1.00000
  Ni9 Ni 0.06264 0.06264 0.06264 1.00000
  S1 S 0.12951 0.12951 0.12951 1.00000
  S2 S 0.62652 0.62652 0.62652 1.00000
  S3 S 0.39545 0.86221 0.86221 1.00000
  S4 S 0.88840 0.36762 0.36762 1.00000
  S5 S 0.86221 0.39545 0.86221 1.00000
  S6 S 0.36762 0.88840 0.36762 1.00000
  S7 S 0.86221 0.86221 0.39545 1.00000
  S8 S 0.36762 0.36762 0.88840 1.00000
  S9 S 0.37222 0.37222 0.37222 1.00000
  S10 S 0.87166 0.87166 0.87166 1.00000
  S11 S 0.10901 0.63441 0.63441 1.00000
  S12 S 0.60939 0.13475 0.13475 1.00000
  S13 S 0.63441 0.10901 0.63441 1.00000
  S14 S 0.13475 0.60939 0.13475 1.00000
  S15 S 0.63441 0.63441 0.10901 1.00000
  S16 S 0.13475 0.13475 0.60939 1.00000

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