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Np3Ag3S8

Alexandria ALEX

Alex-ID: agm005696963 · 空间群: R-3m (#166)

基础信息

化学式
Np3Ag3S8
Alex-ID
agm005696963
元素数
3
位点数
14
空间群
R-3m (#166)
晶系
trigonal
体积
341.45
ų
晶胞参数 a
7.6444
Å
晶胞参数 b
7.6444
Å
晶胞参数 c
7.6444
Å
α 角
63.67
°
β 角
63.67
°
γ 角
63.67
°

组成

元素组成(原子分数)
组成信息
化学式
Np3Ag3S8
Np
3.00 · 21.4%
Ag
3.00 · 21.4%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0318
eV/atom
形成能
-1.2106
eV/atom
校正后总能量
-97.3437
eV
原始总能量
-92.0360
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
25.3667
总磁矩
7.9923
μB

其他信息

原型 ID

A3B3C8_4_spg166

分解产物

NpS2 NpS3 Ag

计算时间

2023-06-29 11:15:38.465024

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: agm005696963).

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 agm005696963
data_agm005696963
_cell_length_a     7.64436
_cell_length_b     7.64436
_cell_length_c     7.64436
_cell_angle_alpha  63.66699
_cell_angle_beta   63.66699
_cell_angle_gamma  63.66699
_cell_volume       341.44979
_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 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.50000 0.00000 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.38389 0.38389 0.38389 1.00000
  Ag2 Ag 0.61611 0.61611 0.61611 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75765 0.75765 0.75765 1.00000
  S2 S 0.22435 0.75052 0.75052 1.00000
  S3 S 0.75052 0.22435 0.75052 1.00000
  S4 S 0.75052 0.75052 0.22435 1.00000
  S5 S 0.24235 0.24235 0.24235 1.00000
  S6 S 0.77565 0.24948 0.24948 1.00000
  S7 S 0.24948 0.77565 0.24948 1.00000
  S8 S 0.24948 0.24948 0.77565 1.00000
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