KNb4As2AuS20

Alexandria ALEX

Alex-ID: agm010254263 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KNb4As2AuS20

Alex-ID

agm010254263

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

825.91

Å³

晶胞参数 a

7.8806

晶胞参数 b

8.4891

晶胞参数 c

13.0757

α 角

90.47

β 角

70.97

γ 角

87.45

组成

元素组成（原子分数）

组成信息

化学式

KNb4As2AuS20

1.00 · 3.6%

4.00 · 14.3%

2.00 · 7.1%

1.00 · 3.6%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.0001

eV/atom

形成能

-1.0389

eV/atom

校正后总能量

-165.5958

原始总能量

-152.3266

电子结构

间接带隙

1.1306

直接带隙

1.1722

费米能级态密度

-0.0364

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4E20_3_spg1

分解产物

NbS3 As2S3 Nb2S9 K3Nb2AsS11 AuS

计算时间

2025-02-04 12:19:10.574481

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: agm010254263).

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 agm010254263
data_agm010254263
_cell_length_a     7.88056
_cell_length_b     8.48914
_cell_length_c     13.07573
_cell_angle_alpha  90.46663
_cell_angle_beta   70.97339
_cell_angle_gamma  87.44895
_cell_volume       825.90806
_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 0.64291 0.51591 0.31149 1.00000
  Nb1 Nb 0.00749 0.05599 0.89703 1.00000
  Nb2 Nb 0.98542 0.94318 0.10987 1.00000
  Nb3 Nb 0.00581 0.05641 0.60800 1.00000
  Nb4 Nb 0.98448 0.94193 0.40203 1.00000
  As1 As 0.85581 0.36878 0.78475 1.00000
  As2 As 0.14358 0.63389 0.22244 1.00000
  Au1 Au 0.50519 0.50238 0.00421 1.00000
  S1 S 0.24620 0.05526 0.70509 1.00000
  S2 S 0.74323 0.94718 0.30358 1.00000
  S3 S 0.76626 0.12112 0.80023 1.00000
  S4 S 0.22799 0.88102 0.20827 1.00000
  S5 S 0.74334 0.10737 0.06760 1.00000
  S6 S 0.24901 0.88980 0.94008 1.00000
  S7 S 0.09521 0.86016 0.73368 1.00000
  S8 S 0.89834 0.13950 0.27434 1.00000
  S9 S 0.76963 0.88117 0.00954 1.00000
  S10 S 0.22322 0.11597 0.99768 1.00000
  S11 S 0.64611 0.55831 0.82411 1.00000
  S12 S 0.35667 0.44443 0.18371 1.00000
  S13 S 0.01979 0.35813 0.89094 1.00000
  S14 S 0.97990 0.63670 0.11534 1.00000
  S15 S 0.76978 0.87993 0.58674 1.00000
  S16 S 0.22212 0.11518 0.42271 1.00000
  S17 S 0.74218 0.10547 0.54126 1.00000
  S18 S 0.24760 0.88934 0.46860 1.00000
  S19 S 0.01251 0.36150 0.61240 1.00000
  S20 S 0.97883 0.63381 0.39396 1.00000

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