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K3Nb5S12

Alexandria ALEX

Alex-ID: agm001820122 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
K3Nb5S12
Alex-ID
agm001820122
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,085.77
ų
晶胞参数 a
13.9411
Å
晶胞参数 b
13.9411
Å
晶胞参数 c
13.9411
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
K3Nb5S12
K
12.00 · 15.0%
Nb
20.00 · 25.0%
S
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.2036
eV/atom
形成能
-1.3076
eV/atom
校正后总能量
-517.3499
eV
原始总能量
-485.5038
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
35.0862
总磁矩
16.2157
μB

其他信息

原型 ID

A3B5C12_39_spg230

分解产物

K3Nb2S11 Nb25S48 K3NbS4

计算时间

2021-07-25 09:46:07.683383

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: agm001820122).

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 agm001820122
data_agm001820122
_cell_length_a     13.94107
_cell_length_b     13.94107
_cell_length_c     13.94107
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2085.77154
_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 0.75000 0.37500 0.12500 1.00000
  K2 K 0.87500 0.75000 0.12500 1.00000
  K3 K 0.37500 0.75000 0.62500 1.00000
  K4 K 0.25000 0.12500 0.37500 1.00000
  K5 K 0.87500 0.12500 0.25000 1.00000
  K6 K 0.37500 0.62500 0.25000 1.00000
  K7 K 0.62500 0.37500 0.75000 1.00000
  K8 K 0.12500 0.87500 0.75000 1.00000
  K9 K 0.75000 0.87500 0.62500 1.00000
  K10 K 0.62500 0.25000 0.37500 1.00000
  K11 K 0.12500 0.25000 0.87500 1.00000
  K12 K 0.25000 0.62500 0.87500 1.00000
  Nb1 Nb 0.12500 0.37500 0.25000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  Nb4 Nb 0.37500 0.25000 0.12500 1.00000
  Nb5 Nb 0.50000 0.00000 0.50000 1.00000
  Nb6 Nb 0.50000 0.50000 0.00000 1.00000
  Nb7 Nb 0.12500 0.75000 0.37500 1.00000
  Nb8 Nb 0.75000 0.12500 0.87500 1.00000
  Nb9 Nb 0.75000 0.62500 0.37500 1.00000
  Nb10 Nb 0.37500 0.12500 0.75000 1.00000
  Nb11 Nb 0.62500 0.87500 0.25000 1.00000
  Nb12 Nb 0.50000 0.50000 0.50000 1.00000
  Nb13 Nb 0.50000 0.00000 0.00000 1.00000
  Nb14 Nb 0.00000 0.00000 0.50000 1.00000
  Nb15 Nb 0.25000 0.37500 0.62500 1.00000
  Nb16 Nb 0.25000 0.87500 0.12500 1.00000
  Nb17 Nb 0.00000 0.50000 0.50000 1.00000
  Nb18 Nb 0.87500 0.25000 0.62500 1.00000
  Nb19 Nb 0.62500 0.75000 0.87500 1.00000
  Nb20 Nb 0.87500 0.62500 0.75000 1.00000
  S1 S 0.69018 0.10621 0.00691 1.00000
  S2 S 0.31673 0.50691 0.40070 1.00000
  S3 S 0.99309 0.39379 0.30982 1.00000
  S4 S 0.50691 0.19018 0.10621 1.00000
  S5 S 0.58398 0.69018 0.68327 1.00000
  S6 S 0.99309 0.59930 0.18327 1.00000
  S7 S 0.31673 0.80982 0.41602 1.00000
  S8 S 0.09930 0.91602 0.10621 1.00000
  S9 S 0.59930 0.99309 0.68327 1.00000
  S10 S 0.69018 0.58398 0.18327 1.00000
  S11 S 0.80982 0.49309 0.39379 1.00000
  S12 S 0.81673 0.90070 0.00691 1.00000
  S13 S 0.10621 0.69018 0.50691 1.00000
  S14 S 0.39379 0.40070 0.08398 1.00000
  S15 S 0.08398 0.90070 0.39379 1.00000
  S16 S 0.41602 0.10621 0.59930 1.00000
  S17 S 0.08398 0.18327 0.19018 1.00000
  S18 S 0.49309 0.68327 0.09930 1.00000
  S19 S 0.81673 0.91602 0.30982 1.00000
  S20 S 0.10621 0.41602 0.09930 1.00000
  S21 S 0.39379 0.99309 0.80982 1.00000
  S22 S 0.59930 0.60621 0.41602 1.00000
  S23 S 0.90070 0.81673 0.50691 1.00000
  S24 S 0.80982 0.31673 0.91602 1.00000
  S25 S 0.40070 0.39379 0.58398 1.00000
  S26 S 0.09930 0.18327 0.49309 1.00000
  S27 S 0.19018 0.68327 0.08398 1.00000
  S28 S 0.18327 0.08398 0.69018 1.00000
  S29 S 0.60621 0.00691 0.19018 1.00000
  S30 S 0.89379 0.58398 0.90070 1.00000
  S31 S 0.50691 0.31673 0.90070 1.00000
  S32 S 0.58398 0.89379 0.40070 1.00000
  S33 S 0.91602 0.81673 0.80982 1.00000
  S34 S 0.91602 0.09930 0.60621 1.00000
  S35 S 0.89379 0.30982 0.49309 1.00000
  S36 S 0.18327 0.09930 0.99309 1.00000
  S37 S 0.60621 0.59930 0.91602 1.00000
  S38 S 0.40070 0.00691 0.31673 1.00000
  S39 S 0.30982 0.41602 0.81673 1.00000
  S40 S 0.19018 0.50691 0.60621 1.00000
  S41 S 0.90070 0.08398 0.89379 1.00000
  S42 S 0.68327 0.19018 0.58398 1.00000
  S43 S 0.49309 0.80982 0.89379 1.00000
  S44 S 0.00691 0.40070 0.81673 1.00000
  S45 S 0.41602 0.30982 0.31673 1.00000
  S46 S 0.00691 0.60621 0.69018 1.00000
  S47 S 0.68327 0.49309 0.59930 1.00000
  S48 S 0.30982 0.89379 0.99309 1.00000
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