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NpP2ClO8

Alexandria ALEX

Alex-ID: agm004875315 · 空间群: C2/m (#12)

基础信息

化学式
NpP2ClO8
Alex-ID
agm004875315
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
207.14
ų
晶胞参数 a
5.5595
Å
晶胞参数 b
5.5595
Å
晶胞参数 c
7.9812
Å
α 角
104.14
°
β 角
104.14
°
γ 角
61.13
°

组成

元素组成(原子分数)
组成信息
化学式
NpP2ClO8
Np
1.00 · 8.3%
P
2.00 · 16.7%
Cl
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0329
eV/atom
形成能
-2.5746
eV/atom
校正后总能量
-95.5755
eV
原始总能量
-89.9572
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
6.3729
总磁矩
1.9998
μB

其他信息

原型 ID

ABC2D8_414_spg12

分解产物

Np(PO3)4 Np2(PO4)3 Cl2O ClO2

计算时间

2023-01-05 05:39:09.633136

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: agm004875315).

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 agm004875315
data_agm004875315
_cell_length_a     5.55947
_cell_length_b     5.55947
_cell_length_c     7.98125
_cell_angle_alpha  104.14240
_cell_angle_beta   104.14240
_cell_angle_gamma  61.12939
_cell_volume       207.14306
_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 0.00000 0.00000 0.00000 1.00000
  P1 P 0.71087 0.71087 0.22122 1.00000
  P2 P 0.28913 0.28913 0.77878 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
  O1 O 0.61006 0.16674 0.82903 1.00000
  O2 O 0.82095 0.82095 0.10955 1.00000
  O3 O 0.78771 0.78771 0.41799 1.00000
  O4 O 0.21229 0.21229 0.58201 1.00000
  O5 O 0.17905 0.17905 0.89045 1.00000
  O6 O 0.16674 0.61006 0.82903 1.00000
  O7 O 0.83326 0.38994 0.17097 1.00000
  O8 O 0.38994 0.83326 0.17097 1.00000
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