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K2NpAsS5

Alexandria ALEX

Alex-ID: agm005159293 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2NpAsS5
Alex-ID
agm005159293
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
523.32
ų
晶胞参数 a
4.1683
Å
晶胞参数 b
9.1580
Å
晶胞参数 c
14.0785
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.15
°

组成

元素组成(原子分数)
组成信息
化学式
K2NpAsS5
K
4.00 · 22.2%
Np
2.00 · 11.1%
As
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0679
eV/atom
形成能
-1.2751
eV/atom
校正后总能量
-103.8161
eV
原始总能量
-97.1815
eV

电子结构

间接带隙
0.0559
eV
直接带隙
0.0613
eV
费米能级态密度
10.6669
总磁矩
3.9977
μB

其他信息

原型 ID

ABC2D5_224_spg36

分解产物

K2NpS3 KAsS2 NpS3

计算时间

2023-01-19 13:53:29.386942

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: agm005159293).

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 agm005159293
data_agm005159293
_cell_length_a     4.16827
_cell_length_b     9.15798
_cell_length_c     14.07851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.15438
_cell_volume       523.31616
_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 0.86296 0.72593 0.81501 1.00000
  K2 K 0.10230 0.20460 0.65918 1.00000
  K3 K 0.13704 0.27407 0.31501 1.00000
  K4 K 0.89770 0.79540 0.15918 1.00000
  Np1 Np 0.79328 0.58656 0.53435 1.00000
  Np2 Np 0.20672 0.41344 0.03435 1.00000
  As1 As 0.54887 0.09774 0.92901 1.00000
  As2 As 0.45113 0.90226 0.42901 1.00000
  S1 S 0.34102 0.68203 0.99413 1.00000
  S2 S 0.67923 0.35847 0.90871 1.00000
  S3 S 0.50460 0.00920 0.78450 1.00000
  S4 S 0.28359 0.56718 0.65138 1.00000
  S5 S 0.93657 0.87314 0.54771 1.00000
  S6 S 0.65898 0.31797 0.49413 1.00000
  S7 S 0.32077 0.64153 0.40871 1.00000
  S8 S 0.49540 0.99080 0.28450 1.00000
  S9 S 0.71641 0.43282 0.15138 1.00000
  S10 S 0.06343 0.12686 0.04771 1.00000
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