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Np2Pa2S7

Alexandria ALEX

Alex-ID: agm005570035 · 空间群: Imm2 (#44)

基础信息

化学式
Np2Pa2S7
Alex-ID
agm005570035
元素数
3
位点数
11
空间群
Imm2 (#44)
晶系
orthorhombic
体积
231.31
ų
晶胞参数 a
3.9098
Å
晶胞参数 b
8.3837
Å
晶胞参数 c
8.3837
Å
α 角
60.97
°
β 角
76.52
°
γ 角
76.52
°

组成

元素组成(原子分数)
组成信息
化学式
Np2Pa2S7
Np
2.00 · 18.2%
Pa
2.00 · 18.2%
S
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.0197
eV/atom
形成能
-1.9638
eV/atom
校正后总能量
-95.3728
eV
原始总能量
-90.7286
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
21.4283
总磁矩
9.5965
μB

其他信息

原型 ID

A2B2C7_82_spg44

分解产物

Np2S3 PaS2

计算时间

2023-06-05 03:18:11.733842

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: agm005570035).

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 agm005570035
data_agm005570035
_cell_length_a     3.90975
_cell_length_b     8.38371
_cell_length_c     8.38371
_cell_angle_alpha  60.96699
_cell_angle_beta   76.51591
_cell_angle_gamma  76.51591
_cell_volume       231.30913
_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 1.00000 0.78081 0.21919 1.00000
  Np2 Np 0.50000 0.33052 0.66948 1.00000
  Pa1 Pa 0.74158 0.84629 0.67054 1.00000
  Pa2 Pa 0.25842 0.32946 0.15371 1.00000
  S1 S 0.81579 0.07465 0.29378 1.00000
  S2 S 0.85962 0.41773 0.86302 1.00000
  S3 S 0.50000 0.01098 0.98902 1.00000
  S4 S 0.61221 0.49791 0.27768 1.00000
  S5 S 0.38779 0.72232 0.50209 1.00000
  S6 S 0.18421 0.70622 0.92535 1.00000
  S7 S 0.14038 0.13698 0.58227 1.00000
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