K7(CrS2)4

Alexandria ALEX

Alex-ID: agm008596382 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

K7(CrS2)4

Alex-ID

agm008596382

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

998.37

Å³

晶胞参数 a

9.8242

晶胞参数 b

9.8242

晶胞参数 c

15.7764

α 角

64.37

β 角

115.63

γ 角

131.88

组成

元素组成（原子分数）

组成信息

化学式

K7(CrS2)4

14.00 · 36.8%

8.00 · 21.1%

16.00 · 42.1%

能量与稳定性

凸包上方能量

0.0266

eV/atom

形成能

-1.1869

eV/atom

校正后总能量

-203.5575

原始总能量

-192.9421

电子结构

间接带隙

0.0000

直接带隙

0.0096

费米能级态密度

14.7738

总磁矩

6.2025

μB

其他信息

原型 ID

A4B7C8_3_spg15

分解产物

K4CrS4 KCrS2 Cr

计算时间

2025-01-20 01:11:35

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: agm008596382).

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 agm008596382
data_agm008596382
_cell_length_a     9.82422
_cell_length_b     9.82422
_cell_length_c     15.77640
_cell_angle_alpha  64.36681
_cell_angle_beta   115.63319
_cell_angle_gamma  131.88109
_cell_volume       998.36747
_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
  K1 K 0.76591 0.76591 0.25000 1.00000
  K2 K 0.23409 0.23409 0.75000 1.00000
  K3 K 0.75022 0.77045 0.01205 1.00000
  K4 K 0.77045 0.75022 0.48795 1.00000
  K5 K 0.24978 0.22955 0.98795 1.00000
  K6 K 0.22955 0.24978 0.51205 1.00000
  K7 K 0.51041 0.97728 0.39141 1.00000
  K8 K 0.97728 0.51041 0.10859 1.00000
  K9 K 0.48959 0.02272 0.60859 1.00000
  K10 K 0.02272 0.48959 0.89141 1.00000
  K11 K 0.49386 0.97423 0.13958 1.00000
  K12 K 0.97423 0.49386 0.36042 1.00000
  K13 K 0.50614 0.02577 0.86042 1.00000
  K14 K 0.02577 0.50614 0.63958 1.00000
  Cr1 Cr 0.43520 0.31865 0.33744 1.00000
  Cr2 Cr 0.31865 0.43520 0.16256 1.00000
  Cr3 Cr 0.56480 0.68135 0.66256 1.00000
  Cr4 Cr 0.68135 0.56480 0.83744 1.00000
  Cr5 Cr 0.20763 0.09444 0.22210 1.00000
  Cr6 Cr 0.09444 0.20763 0.27790 1.00000
  Cr7 Cr 0.79237 0.90556 0.77790 1.00000
  Cr8 Cr 0.90556 0.79237 0.72210 1.00000
  S1 S 0.50394 0.34426 0.20963 1.00000
  S2 S 0.34426 0.50394 0.29037 1.00000
  S3 S 0.49606 0.65574 0.79037 1.00000
  S4 S 0.65574 0.49606 0.70963 1.00000
  S5 S 0.18719 0.02198 0.37508 1.00000
  S6 S 0.02198 0.18719 0.12492 1.00000
  S7 S 0.81281 0.97802 0.62492 1.00000
  S8 S 0.97802 0.81281 0.87508 1.00000
  S9 S 0.59795 0.31258 0.95860 1.00000
  S10 S 0.31258 0.59795 0.54140 1.00000
  S11 S 0.40205 0.68742 0.04140 1.00000
  S12 S 0.68742 0.40205 0.45860 1.00000
  S13 S 0.84668 0.11906 0.31900 1.00000
  S14 S 0.11906 0.84668 0.18100 1.00000
  S15 S 0.15332 0.88094 0.68100 1.00000
  S16 S 0.88094 0.15332 0.81900 1.00000

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