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Np(OsO4)2

Alexandria ALEX

Alex-ID: agm006010644 · 空间群: C2/m (#12)

基础信息

化学式
Np(OsO4)2
Alex-ID
agm006010644
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
157.32
ų
晶胞参数 a
5.8397
Å
晶胞参数 b
5.4180
Å
晶胞参数 c
5.4180
Å
α 角
95.93
°
β 角
104.96
°
γ 角
104.96
°

组成

元素组成(原子分数)
组成信息
化学式
Np(OsO4)2
Np
1.00 · 9.1%
Os
2.00 · 18.2%
O
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1698
eV/atom
形成能
-1.9283
eV/atom
校正后总能量
-96.2771
eV
原始总能量
-90.6588
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0294
eV
费米能级态密度
6.2269
总磁矩
1.0881
μB

其他信息

原型 ID

AB2C8_1991_spg12

分解产物

Os2O5 NpO3

计算时间

2023-09-28 08:03:51

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: agm006010644).

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 agm006010644
data_agm006010644
_cell_length_a     5.83975
_cell_length_b     5.41802
_cell_length_c     5.41802
_cell_angle_alpha  95.93155
_cell_angle_beta   104.96088
_cell_angle_gamma  104.96089
_cell_volume       157.32490
_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 0.09083 0.95591 0.95591 1.00000
  Os1 Os 0.59097 0.65777 0.25955 1.00000
  Os2 Os 0.59097 0.25955 0.65777 1.00000
  O1 O 0.59058 0.45442 0.96064 1.00000
  O2 O 0.59058 0.96064 0.45442 1.00000
  O3 O 0.37713 0.34799 0.34799 1.00000
  O4 O 0.89347 0.20106 0.87571 1.00000
  O5 O 0.89347 0.87571 0.20106 1.00000
  O6 O 0.80507 0.57423 0.57423 1.00000
  O7 O 0.28829 0.03597 0.71067 1.00000
  O8 O 0.28829 0.71067 0.03597 1.00000
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