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K2NbGaS5

Alexandria ALEX

Alex-ID: agm005158748 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2NbGaS5
Alex-ID
agm005158748
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
469.16
ų
晶胞参数 a
3.6313
Å
晶胞参数 b
9.3424
Å
晶胞参数 c
14.0984
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.21
°

组成

元素组成(原子分数)
组成信息
化学式
K2NbGaS5
K
4.00 · 22.2%
Nb
2.00 · 11.1%
Ga
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0840
eV/atom
形成能
-1.3513
eV/atom
校正后总能量
-96.2040
eV
原始总能量
-89.5694
eV

电子结构

间接带隙
0.0567
eV
直接带隙
0.0567
eV
费米能级态密度
2.8472
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D5_210_spg36

分解产物

K3Nb2S11 Nb25S48 K3NbS4 KGaS2

计算时间

2023-01-19 13:53:20.019093

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: agm005158748).

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 agm005158748
data_agm005158748
_cell_length_a     3.63127
_cell_length_b     9.34238
_cell_length_c     14.09838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.20640
_cell_volume       469.16444
_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 0.86807 0.73613 0.80326 1.00000
  K2 K 0.09935 0.19870 0.67089 1.00000
  K3 K 0.13193 0.26387 0.30326 1.00000
  K4 K 0.90065 0.80130 0.17089 1.00000
  Nb1 Nb 0.77438 0.54877 0.52584 1.00000
  Nb2 Nb 0.22562 0.45123 0.02584 1.00000
  Ga1 Ga 0.56756 0.13511 0.93705 1.00000
  Ga2 Ga 0.43244 0.86489 0.43705 1.00000
  S1 S 0.34572 0.69145 0.99631 1.00000
  S2 S 0.69673 0.39346 0.90330 1.00000
  S3 S 0.50700 0.01400 0.80300 1.00000
  S4 S 0.28116 0.56233 0.64526 1.00000
  S5 S 0.93180 0.86360 0.53905 1.00000
  S6 S 0.65428 0.30855 0.49631 1.00000
  S7 S 0.30327 0.60654 0.40330 1.00000
  S8 S 0.49300 0.98600 0.30300 1.00000
  S9 S 0.71884 0.43767 0.14526 1.00000
  S10 S 0.06820 0.13640 0.03905 1.00000
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