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Np(H3Os)2

Alexandria ALEX

Alex-ID: agm006608962 · 空间群: P-1 (#2)

基础信息

化学式
Np(H3Os)2
Alex-ID
agm006608962
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
79.94
ų
晶胞参数 a
3.9774
Å
晶胞参数 b
4.3535
Å
晶胞参数 c
6.0109
Å
α 角
81.16
°
β 角
120.85
°
γ 角
116.04
°

组成

元素组成(原子分数)
组成信息
化学式
Np(H3Os)2
Np
1.00 · 11.1%
H
6.00 · 66.7%
Os
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.2339
eV/atom
形成能
0.0615
eV/atom
校正后总能量
-54.2849
eV
原始总能量
-54.2849
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
6.4278
总磁矩
2.0248
μB

其他信息

原型 ID

AB2C6_5036_spg12

分解产物

NpH5Os H2 Os

计算时间

2024-02-28 15:50:24.037534

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: agm006608962).

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 agm006608962
data_agm006608962
_cell_length_a     3.97736
_cell_length_b     4.35346
_cell_length_c     6.01088
_cell_angle_alpha  81.15515
_cell_angle_beta   120.85107
_cell_angle_gamma  116.04358
_cell_volume       79.93546
_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 0.50000 0.50000 1.00000
  H1 H 0.33522 0.67170 0.06544 1.00000
  H2 H 0.66478 0.32830 0.93456 1.00000
  H3 H 0.61400 0.90842 0.79788 1.00000
  H4 H 0.95214 0.93211 0.35586 1.00000
  H5 H 0.38600 0.09158 0.20212 1.00000
  H6 H 0.04786 0.06789 0.64414 1.00000
  Os1 Os 0.97305 0.70865 0.16103 1.00000
  Os2 Os 0.02695 0.29135 0.83897 1.00000
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