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K2NpPaS6

Alexandria ALEX

Alex-ID: agm004939331 · 空间群: P2_1/c (#14)

基础信息

化学式
K2NpPaS6
Alex-ID
agm004939331
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
557.48
ų
晶胞参数 a
7.3180
Å
晶胞参数 b
7.3384
Å
晶胞参数 c
10.3809
Å
α 角
90.00
°
β 角
89.98
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K2NpPaS6
K
4.00 · 20.0%
Np
2.00 · 10.0%
Pa
2.00 · 10.0%
S
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0422
eV/atom
形成能
-1.7620
eV/atom
校正后总能量
-134.0578
eV
原始总能量
-126.0963
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
15.2157
总磁矩
3.9998
μB

其他信息

原型 ID

ABC2D6_1462_spg128

分解产物

NpS3 KPaS3 K2NpS3

计算时间

2022-08-03 02:14:36.937134

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: agm004939331).

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 agm004939331
data_agm004939331
_cell_length_a     7.31805
_cell_length_b     7.33842
_cell_length_c     10.38088
_cell_angle_alpha  89.99995
_cell_angle_beta   89.98316
_cell_angle_gamma  89.99968
_cell_volume       557.48409
_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 0.00360 0.97972 0.24989 1.00000
  K2 K 0.50362 0.52031 0.75017 1.00000
  K3 K 0.99640 0.02028 0.75011 1.00000
  K4 K 0.49638 0.47969 0.24983 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.50000 0.00000 1.00000
  S1 S 0.27805 0.72485 0.02256 1.00000
  S2 S 0.77819 0.77529 0.52259 1.00000
  S3 S 0.72195 0.27515 0.97744 1.00000
  S4 S 0.22181 0.22471 0.47741 1.00000
  S5 S 0.27520 0.72193 0.47741 1.00000
  S6 S 0.77510 0.77797 0.97745 1.00000
  S7 S 0.72480 0.27807 0.52259 1.00000
  S8 S 0.22490 0.22203 0.02255 1.00000
  S9 S 0.95604 0.50512 0.25139 1.00000
  S10 S 0.45607 0.99490 0.75142 1.00000
  S11 S 0.04396 0.49488 0.74861 1.00000
  S12 S 0.54393 0.00510 0.24858 1.00000
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