K9CuS8(NO9)2

Alexandria ALEX

Alex-ID: agm006227634 · 空间群: I-42d (#122)

Alexandria Database API

基础信息

化学式

K9CuS8(NO9)2

Alex-ID

agm006227634

元素数

位点数

空间群

I-42d (#122)

晶系

tetragonal

体积

1,387.36

Å³

晶胞参数 a

12.2454

晶胞参数 b

12.2454

晶胞参数 c

12.2454

α 角

114.21

β 角

114.21

γ 角

100.36

组成

元素组成（原子分数）

组成信息

化学式

K9CuS8(NO9)2

18.00 · 23.7%

2.00 · 2.6%

16.00 · 21.1%

4.00 · 5.3%

36.00 · 47.4%

能量与稳定性

凸包上方能量

0.2231

eV/atom

形成能

-1.8198

eV/atom

校正后总能量

-442.8048

原始总能量

-406.9070

电子结构

间接带隙

1.7410

直接带隙

1.7410

费米能级态密度

0.0000

总磁矩

-0.0009

μB

其他信息

原型 ID

AB2C8D9E18_0_spg122

分解产物

CuS CuS2 SN K2SO4

计算时间

2024-11-01 12:49:02

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: agm006227634).

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 agm006227634
data_agm006227634
_cell_length_a     12.24544
_cell_length_b     12.24544
_cell_length_c     12.24544
_cell_angle_alpha  114.20745
_cell_angle_beta   114.20745
_cell_angle_gamma  100.36491
_cell_volume       1387.35928
_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 0.25000 0.75000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.00637 0.50637 0.50000 1.00000
  K4 K 0.74363 0.74363 0.00000 1.00000
  K5 K 0.49363 0.99363 0.50000 1.00000
  K6 K 0.25637 0.25637 0.00000 1.00000
  K7 K 0.91449 0.62500 0.78949 1.00000
  K8 K 0.83551 0.12500 0.21051 1.00000
  K9 K 0.87500 0.08551 0.71051 1.00000
  K10 K 0.37500 0.16449 0.28949 1.00000
  K11 K 0.00060 0.94407 0.44550 1.00000
  K12 K 0.25143 0.30593 0.55653 1.00000
  K13 K 0.49857 0.55510 0.55450 1.00000
  K14 K 0.74940 0.69490 0.44347 1.00000
  K15 K 0.44490 0.99940 0.94347 1.00000
  K16 K 0.69407 0.25060 0.94550 1.00000
  K17 K 0.05593 0.50143 0.05653 1.00000
  K18 K 0.30510 0.74857 0.05450 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.96041 0.25937 0.55735 1.00000
  S2 S 0.04798 0.99063 0.20104 1.00000
  S3 S 0.70202 0.40306 0.44265 1.00000
  S4 S 0.78959 0.84694 0.79896 1.00000
  S5 S 0.59694 0.03959 0.29896 1.00000
  S6 S 0.00937 0.21041 0.05735 1.00000
  S7 S 0.74063 0.29798 0.70104 1.00000
  S8 S 0.15306 0.95202 0.94265 1.00000
  S9 S 0.10134 0.38704 0.77199 1.00000
  S10 S 0.13495 0.86296 0.21430 1.00000
  S11 S 0.61505 0.32935 0.22801 1.00000
  S12 S 0.64866 0.92065 0.78570 1.00000
  S13 S 0.67065 0.89866 0.28570 1.00000
  S14 S 0.13704 0.35134 0.27199 1.00000
  S15 S 0.61296 0.38495 0.71430 1.00000
  S16 S 0.07935 0.86505 0.72801 1.00000
  N1 N 0.35729 0.12500 0.73229 1.00000
  N2 N 0.39271 0.62500 0.26771 1.00000
  N3 N 0.37500 0.64271 0.76771 1.00000
  N4 N 0.87500 0.60729 0.23229 1.00000
  O1 O 0.40015 0.20093 0.86325 1.00000
  O2 O 0.41232 0.04907 0.69922 1.00000
  O3 O 0.33768 0.53689 0.13675 1.00000
  O4 O 0.34985 0.71311 0.30078 1.00000
  O5 O 0.46311 0.59985 0.80078 1.00000
  O6 O 0.95093 0.65015 0.36325 1.00000
  O7 O 0.79907 0.66232 0.19922 1.00000
  O8 O 0.28689 0.58768 0.63675 1.00000
  O9 O 0.26264 0.12500 0.63764 1.00000
  O10 O 0.48736 0.62500 0.36236 1.00000
  O11 O 0.37500 0.73736 0.86236 1.00000
  O12 O 0.87500 0.51264 0.13764 1.00000
  O13 O 0.08477 0.51212 0.82445 1.00000
  O14 O 0.06233 0.73788 0.07265 1.00000
  O15 O 0.68767 0.26031 0.17555 1.00000
  O16 O 0.66523 0.98969 0.92735 1.00000
  O17 O 0.73969 0.91523 0.42735 1.00000
  O18 O 0.26212 0.33477 0.32445 1.00000
  O19 O 0.48788 0.31233 0.57265 1.00000
  O20 O 0.01031 0.93767 0.67555 1.00000
  O21 O 0.23251 0.41092 0.79087 1.00000
  O22 O 0.12995 0.83908 0.32159 1.00000
  O23 O 0.62005 0.44164 0.20913 1.00000
  O24 O 0.51749 0.80836 0.67841 1.00000
  O25 O 0.55836 0.76749 0.17841 1.00000
  O26 O 0.16092 0.48251 0.29087 1.00000
  O27 O 0.58908 0.37995 0.82159 1.00000
  O28 O 0.19164 0.87005 0.70913 1.00000
  O29 O 0.07932 0.32112 0.84443 1.00000
  O30 O 0.27331 0.92888 0.25820 1.00000
  O31 O 0.47669 0.23489 0.15557 1.00000
  O32 O 0.67068 0.01511 0.74180 1.00000
  O33 O 0.76511 0.92068 0.24180 1.00000
  O34 O 0.07112 0.32932 0.34443 1.00000
  O35 O 0.67888 0.52331 0.75820 1.00000
  O36 O 0.98489 0.72669 0.65557 1.00000

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