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Np6AsSe3S2

Alexandria ALEX

Alex-ID: agm004635644 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Np6AsSe3S2
Alex-ID
agm004635644
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
280.76
ų
晶胞参数 a
6.9833
Å
晶胞参数 b
6.9833
Å
晶胞参数 c
7.0479
Å
α 角
99.52
°
β 角
99.52
°
γ 角
120.04
°

组成

元素组成（原子分数）
组成信息
化学式
Np6AsSe3S2
Np
6.00 · 50.0%
As
1.00 · 8.3%
Se
3.00 · 25.0%
S
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0271
eV/atom
形成能
-1.2080
eV/atom
校正后总能量
-115.5172
eV
原始总能量
-114.1903
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
47.2129
总磁矩
25.6642
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Np3As2Se NpS Np2S Np2Se3

计算时间

2022-06-29 22:06:33.904134

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: agm004635644).

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 agm004635644
data_agm004635644
_cell_length_a     6.98329
_cell_length_b     6.98329
_cell_length_c     7.04793
_cell_angle_alpha  99.52292
_cell_angle_beta   99.52292
_cell_angle_gamma  120.03717
_cell_volume       280.76329
_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
  Np1 Np 0.92021 0.57897 0.76111 1.00000
  Np2 Np 0.73708 0.73708 0.23612 1.00000
  Np3 Np 0.07979 0.42103 0.23889 1.00000
  Np4 Np 0.57897 0.92021 0.76111 1.00000
  Np5 Np 0.26292 0.26292 0.76388 1.00000
  Np6 Np 0.42103 0.07979 0.23889 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.16277 0.83723 0.50000 1.00000
  Se2 Se 0.83723 0.16277 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33257 0.66743 0.00000 1.00000
  S2 S 0.66743 0.33257 0.00000 1.00000
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