MnZn2Cr8NiS16

Alexandria ALEX

Alex-ID: agm010418014 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式

MnZn2Cr8NiS16

Alex-ID

agm010418014

元素数

位点数

空间群

R3m (#160)

晶系

trigonal

体积

496.87

Å³

晶胞参数 a

12.1878

晶胞参数 b

12.1878

晶胞参数 c

12.1878

α 角

33.71

β 角

33.71

γ 角

33.71

组成

元素组成（原子分数）

组成信息

化学式

MnZn2Cr8NiS16

1.00 · 3.6%

2.00 · 7.1%

8.00 · 28.6%

1.00 · 3.6%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0074

eV/atom

形成能

-1.0811

eV/atom

校正后总能量

-190.8064

原始总能量

-180.1911

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.9723

总磁矩

26.9827

μB

其他信息

原型 ID

ABC2D8E16_0_spg160

分解产物

Mn3Zn(CrS2)8 MnZn3(CrS2)8 Cr2NiS4

计算时间

2024-09-04 09:12:03.106826

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: agm010418014).

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 agm010418014
data_agm010418014
_cell_length_a     12.18778
_cell_length_b     12.18778
_cell_length_c     12.18778
_cell_angle_alpha  33.71209
_cell_angle_beta   33.71209
_cell_angle_gamma  33.71209
_cell_volume       496.87277
_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 0.43797 0.43797 0.43797 1.00000
  Zn1 Zn 0.56252 0.56252 0.56252 1.00000
  Zn2 Zn 0.93769 0.93769 0.93769 1.00000
  Cr1 Cr 0.74732 0.74732 0.74732 1.00000
  Cr2 Cr 0.25063 0.25063 0.25063 1.00000
  Cr3 Cr 0.50294 0.50294 0.99828 1.00000
  Cr4 Cr 0.00057 0.00057 0.49626 1.00000
  Cr5 Cr 0.99828 0.50294 0.50294 1.00000
  Cr6 Cr 0.49626 0.00057 0.00057 1.00000
  Cr7 Cr 0.50294 0.99828 0.50294 1.00000
  Cr8 Cr 0.00057 0.49626 0.00057 1.00000
  Ni1 Ni 0.06239 0.06239 0.06239 1.00000
  S1 S 0.12777 0.12777 0.12777 1.00000
  S2 S 0.63082 0.63082 0.63082 1.00000
  S3 S 0.86698 0.86698 0.38805 1.00000
  S4 S 0.35906 0.35906 0.90139 1.00000
  S5 S 0.38805 0.86698 0.86698 1.00000
  S6 S 0.90139 0.35906 0.35906 1.00000
  S7 S 0.86698 0.38805 0.86698 1.00000
  S8 S 0.35906 0.90139 0.35906 1.00000
  S9 S 0.37057 0.37057 0.37057 1.00000
  S10 S 0.86935 0.86935 0.86935 1.00000
  S11 S 0.64016 0.64016 0.09730 1.00000
  S12 S 0.14139 0.14139 0.59949 1.00000
  S13 S 0.09730 0.64016 0.64016 1.00000
  S14 S 0.59949 0.14139 0.14139 1.00000
  S15 S 0.64016 0.09730 0.64016 1.00000
  S16 S 0.14139 0.59949 0.14139 1.00000

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