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KCuMoS4

Alexandria ALEX

Alex-ID: agm005059751 · 空间群: Cmcm (#63)

基础信息

化学式
KCuMoS4
Alex-ID
agm005059751
元素数
4
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
389.59
ų
晶胞参数 a
7.3410
Å
晶胞参数 b
7.3410
Å
晶胞参数 c
7.5508
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.78
°

组成

元素组成(原子分数)
组成信息
化学式
KCuMoS4
K
2.00 · 14.3%
Cu
2.00 · 14.3%
Mo
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1023
eV/atom
形成能
-0.9914
eV/atom
校正后总能量
-79.0861
eV
原始总能量
-73.7784
eV

电子结构

间接带隙
0.7368
eV
直接带隙
0.7368
eV
费米能级态密度
-0.3795
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_551_spg63

分解产物

K(CuS)2 K2MoS4 KS3 MoS2

计算时间

2022-07-16 14:49:00.893875

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: agm005059751).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005059751
data_agm005059751
_cell_length_a     7.34095
_cell_length_b     7.34095
_cell_length_c     7.55083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.77951
_cell_volume       389.58598
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.89001 0.10999 0.25000 1.00000
  Cu2 Cu 0.10999 0.89001 0.75000 1.00000
  Mo1 Mo 0.12335 0.87665 0.25000 1.00000
  Mo2 Mo 0.87665 0.12335 0.75000 1.00000
  S1 S 0.19425 0.21388 0.75000 1.00000
  S2 S 0.78612 0.80575 0.75000 1.00000
  S3 S 0.77519 0.22481 0.99676 1.00000
  S4 S 0.77519 0.22481 0.50324 1.00000
  S5 S 0.22481 0.77519 0.00324 1.00000
  S6 S 0.22481 0.77519 0.49676 1.00000
  S7 S 0.80575 0.78612 0.25000 1.00000
  S8 S 0.21388 0.19425 0.25000 1.00000
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