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K2NpGeS5

Alexandria ALEX

Alex-ID: agm005149459 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2NpGeS5
Alex-ID
agm005149459
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
515.35
ų
晶胞参数 a
4.0291
Å
晶胞参数 b
9.4735
Å
晶胞参数 c
13.8174
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.28
°

组成

元素组成(原子分数)
组成信息
化学式
K2NpGeS5
K
4.00 · 22.2%
Np
2.00 · 11.1%
Ge
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0862
eV/atom
形成能
-1.3481
eV/atom
校正后总能量
-105.0660
eV
原始总能量
-98.4314
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
16.9305
总磁矩
5.5118
μB

其他信息

原型 ID

ABC2D5_219_spg36

分解产物

NpS2 K2GeS3

计算时间

2023-01-19 13:53:03.843353

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: agm005149459).

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 agm005149459
data_agm005149459
_cell_length_a     4.02913
_cell_length_b     9.47351
_cell_length_c     13.81741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.27784
_cell_volume       515.34725
_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 0.87058 0.74116 0.83010 1.00000
  K2 K 0.11470 0.22940 0.67571 1.00000
  K3 K 0.12942 0.25884 0.33010 1.00000
  K4 K 0.88530 0.77060 0.17571 1.00000
  Np1 Np 0.79567 0.59133 0.53436 1.00000
  Np2 Np 0.20433 0.40867 0.03436 1.00000
  Ge1 Ge 0.56161 0.12322 0.92030 1.00000
  Ge2 Ge 0.43839 0.87678 0.42030 1.00000
  S1 S 0.33601 0.67202 0.00781 1.00000
  S2 S 0.68435 0.36869 0.89686 1.00000
  S3 S 0.50343 0.00687 0.78593 1.00000
  S4 S 0.29865 0.59729 0.65729 1.00000
  S5 S 0.94957 0.89913 0.51560 1.00000
  S6 S 0.66399 0.32798 0.50781 1.00000
  S7 S 0.31565 0.63131 0.39686 1.00000
  S8 S 0.49657 0.99313 0.28593 1.00000
  S9 S 0.70135 0.40271 0.15729 1.00000
  S10 S 0.05043 0.10087 0.01560 1.00000
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