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KNpS2O

Alexandria ALEX

Alex-ID: agm005000896 · 空间群: P2_1/m (#11)

基础信息

化学式
KNpS2O
Alex-ID
agm005000896
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
257.65
ų
晶胞参数 a
4.0406
Å
晶胞参数 b
7.5247
Å
晶胞参数 c
8.8220
Å
α 角
106.15
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KNpS2O
K
2.00 · 20.0%
Np
2.00 · 20.0%
S
4.00 · 40.0%
O
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0460
eV/atom
形成能
-2.1167
eV/atom
校正后总能量
-75.6788
eV
原始总能量
-71.6203
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0173
eV
费米能级态密度
11.5679
总磁矩
4.0000
μB

其他信息

原型 ID

ABCD2_1570_spg11

分解产物

KS3 NpS3 K2NpS3 NpO2

计算时间

2022-07-04 23:35:41.144510

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: agm005000896).

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 agm005000896
data_agm005000896
_cell_length_a     4.04063
_cell_length_b     7.52473
_cell_length_c     8.82204
_cell_angle_alpha  106.14543
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.65185
_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 0.25000 0.69570 0.31737 1.00000
  K2 K 0.75000 0.30430 0.68263 1.00000
  Np1 Np 0.25000 0.81517 0.82499 1.00000
  Np2 Np 0.75000 0.18483 0.17501 1.00000
  S1 S 0.75000 0.84374 0.63902 1.00000
  S2 S 0.75000 0.82003 0.03868 1.00000
  S3 S 0.25000 0.15626 0.36098 1.00000
  S4 S 0.25000 0.17997 0.96132 1.00000
  O1 O 0.25000 0.55788 0.76035 1.00000
  O2 O 0.75000 0.44212 0.23965 1.00000
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