ZnCr8Ni3S16

Alexandria ALEX

Alex-ID: agm010444585 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式

ZnCr8Ni3S16

Alex-ID

agm010444585

元素数

位点数

空间群

R3m (#160)

晶系

trigonal

体积

470.64

Å³

晶胞参数 a

12.0044

晶胞参数 b

12.0044

晶胞参数 c

12.0044

α 角

33.55

β 角

33.55

γ 角

33.55

组成

元素组成（原子分数）

组成信息

化学式

ZnCr8Ni3S16

1.00 · 3.6%

8.00 · 28.6%

3.00 · 10.7%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0075

eV/atom

形成能

-1.0358

eV/atom

校正后总能量

-190.6576

原始总能量

-180.0422

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.8574

总磁矩

18.3469

μB

其他信息

原型 ID

AB3C8D16_0_spg160

分解产物

Cr2NiS4 Zn(CrS2)2

计算时间

2024-08-04 22:16:17.488362

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: agm010444585).

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 agm010444585
data_agm010444585
_cell_length_a     12.00436
_cell_length_b     12.00436
_cell_length_c     12.00436
_cell_angle_alpha  33.55050
_cell_angle_beta   33.55050
_cell_angle_gamma  33.55050
_cell_volume       470.64114
_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
  Zn1 Zn 0.43727 0.43727 0.43727 1.00000
  Cr1 Cr 0.25045 0.25045 0.25045 1.00000
  Cr2 Cr 0.74810 0.74810 0.74810 1.00000
  Cr3 Cr 0.49493 0.00466 0.00466 1.00000
  Cr4 Cr 0.99423 0.50163 0.50163 1.00000
  Cr5 Cr 0.50163 0.50163 0.99423 1.00000
  Cr6 Cr 0.00466 0.00466 0.49493 1.00000
  Cr7 Cr 0.50163 0.99423 0.50163 1.00000
  Cr8 Cr 0.00466 0.49493 0.00466 1.00000
  Ni1 Ni 0.56215 0.56215 0.56215 1.00000
  Ni2 Ni 0.06270 0.06270 0.06270 1.00000
  Ni3 Ni 0.93752 0.93752 0.93752 1.00000
  S1 S 0.87253 0.87253 0.87253 1.00000
  S2 S 0.36903 0.36903 0.36903 1.00000
  S3 S 0.61128 0.13286 0.13286 1.00000
  S4 S 0.09846 0.64142 0.64142 1.00000
  S5 S 0.13286 0.13286 0.61128 1.00000
  S6 S 0.64142 0.64142 0.09846 1.00000
  S7 S 0.13286 0.61128 0.13286 1.00000
  S8 S 0.64142 0.09846 0.64142 1.00000
  S9 S 0.62706 0.62706 0.62706 1.00000
  S10 S 0.12776 0.12776 0.12776 1.00000
  S11 S 0.88934 0.36775 0.36775 1.00000
  S12 S 0.38697 0.86679 0.86679 1.00000
  S13 S 0.36775 0.36775 0.88934 1.00000
  S14 S 0.86679 0.86679 0.38697 1.00000
  S15 S 0.36775 0.88934 0.36775 1.00000
  S16 S 0.86679 0.38697 0.86679 1.00000

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