KNb4Ag(AsS10)2

Alexandria ALEX

Alex-ID: agm010253997 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KNb4Ag(AsS10)2

Alex-ID

agm010253997

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

780.42

Å³

晶胞参数 a

7.6679

晶胞参数 b

7.9978

晶胞参数 c

12.9865

α 角

89.46

β 角

79.12

γ 角

86.26

组成

元素组成（原子分数）

组成信息

化学式

KNb4Ag(AsS10)2

1.00 · 3.6%

4.00 · 14.3%

1.00 · 3.6%

2.00 · 7.1%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.0052

eV/atom

形成能

-1.0370

eV/atom

校正后总能量

-165.1155

原始总能量

-151.8463

电子结构

间接带隙

1.1871

直接带隙

1.2548

费米能级态密度

-0.0116

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4E20_0_spg1

分解产物

NbS3 K3Nb2AsS11 Nb2S9 As2S3 NbAg3S4

计算时间

2024-12-14 23:10:14

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: agm010253997).

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 agm010253997
data_agm010253997
_cell_length_a     7.66785
_cell_length_b     7.99778
_cell_length_c     12.98650
_cell_angle_alpha  89.45733
_cell_angle_beta   79.11916
_cell_angle_gamma  86.26286
_cell_volume       780.42312
_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 0.67608 0.50167 0.40097 1.00000
  Nb1 Nb 0.99110 0.06834 0.89623 1.00000
  Nb2 Nb 0.99832 0.93783 0.10522 1.00000
  Nb3 Nb 0.98987 0.06254 0.60604 1.00000
  Nb4 Nb 0.00231 0.93078 0.39726 1.00000
  Ag1 Ag 0.52149 0.50025 0.99913 1.00000
  As1 As 0.75536 0.36459 0.77442 1.00000
  As2 As 0.23090 0.63676 0.22154 1.00000
  S1 S 0.21850 0.12071 0.72471 1.00000
  S2 S 0.76787 0.88674 0.27635 1.00000
  S3 S 0.74509 0.08460 0.77845 1.00000
  S4 S 0.24583 0.91485 0.22311 1.00000
  S5 S 0.72523 0.06521 0.04445 1.00000
  S6 S 0.26434 0.94253 0.95814 1.00000
  S7 S 0.13179 0.88343 0.73726 1.00000
  S8 S 0.86313 0.12035 0.26859 1.00000
  S9 S 0.81074 0.83525 0.98153 1.00000
  S10 S 0.17747 0.17222 0.02079 1.00000
  S11 S 0.51014 0.51604 0.81251 1.00000
  S12 S 0.48061 0.48608 0.18908 1.00000
  S13 S 0.92170 0.38896 0.89339 1.00000
  S14 S 0.06249 0.61550 0.10463 1.00000
  S15 S 0.81640 0.82176 0.56465 1.00000
  S16 S 0.18128 0.16507 0.43979 1.00000
  S17 S 0.72518 0.04952 0.51847 1.00000
  S18 S 0.26514 0.93538 0.48674 1.00000
  S19 S 0.90272 0.38432 0.61182 1.00000
  S20 S 0.08754 0.60852 0.38446 1.00000

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