K2Mo(SO)2

Alexandria ALEX

Alex-ID: agm005262007 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K2Mo(SO)2

Alex-ID

agm005262007

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

709.55

Å³

晶胞参数 a

8.3342

晶胞参数 b

6.6327

晶胞参数 c

14.0557

α 角

65.95

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2Mo(SO)2

8.00 · 28.6%

4.00 · 14.3%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.1150

eV/atom

形成能

-1.6866

eV/atom

校正后总能量

-172.0523

原始总能量

-147.0023

电子结构

间接带隙

2.3799

直接带隙

2.4267

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C2D2_119_spg14

分解产物

K2SO4 K2S K2MoO4 MoS2

计算时间

2023-05-11 23:11:37.120887

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: agm005262007).

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 agm005262007
data_agm005262007
_cell_length_a     8.33421
_cell_length_b     6.63273
_cell_length_c     14.05567
_cell_angle_alpha  65.95471
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       709.55358
_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 0.81599 0.67763 0.54798 1.00000
  K2 K 0.31599 0.32237 0.95202 1.00000
  K3 K 0.18401 0.32237 0.45202 1.00000
  K4 K 0.68401 0.67763 0.04798 1.00000
  K5 K 0.01302 0.83828 0.79679 1.00000
  K6 K 0.51302 0.16172 0.70321 1.00000
  K7 K 0.98698 0.16172 0.20321 1.00000
  K8 K 0.48698 0.83828 0.29679 1.00000
  Mo1 Mo 0.29563 0.72839 0.58408 1.00000
  Mo2 Mo 0.79563 0.27161 0.91592 1.00000
  Mo3 Mo 0.70437 0.27161 0.41592 1.00000
  Mo4 Mo 0.20437 0.72839 0.08408 1.00000
  S1 S 0.33087 0.84679 0.92875 1.00000
  S2 S 0.83087 0.15321 0.57125 1.00000
  S3 S 0.66913 0.15321 0.07125 1.00000
  S4 S 0.16913 0.84679 0.42875 1.00000
  S5 S 0.16017 0.44063 0.69773 1.00000
  S6 S 0.66017 0.55937 0.80227 1.00000
  S7 S 0.83983 0.55937 0.30227 1.00000
  S8 S 0.33983 0.44063 0.19773 1.00000
  O1 O 0.49123 0.64090 0.57018 1.00000
  O2 O 0.99123 0.35910 0.92982 1.00000
  O3 O 0.50877 0.35910 0.42982 1.00000
  O4 O 0.00877 0.64090 0.07018 1.00000
  O5 O 0.29737 0.94618 0.62724 1.00000
  O6 O 0.79737 0.05382 0.87276 1.00000
  O7 O 0.70263 0.05382 0.37276 1.00000
  O8 O 0.20263 0.94618 0.12724 1.00000

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