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Np(Cl3F4)2

Alexandria ALEX

Alex-ID: agm072140877 · 空间群: P-1 (#2)

基础信息

化学式
Np(Cl3F4)2
Alex-ID
agm072140877
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
415.85
ų
晶胞参数 a
5.8061
Å
晶胞参数 b
6.9800
Å
晶胞参数 c
10.5027
Å
α 角
91.64
°
β 角
77.87
°
γ 角
91.71
°

组成

元素组成(原子分数)
组成信息
化学式
Np(Cl3F4)2
Np
1.00 · 6.7%
Cl
6.00 · 40.0%
F
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0111
eV/atom
形成能
-2.0125
eV/atom
校正后总能量
-62.0161
eV
原始总能量
-62.0161
eV

电子结构

间接带隙
0.2143
eV
直接带隙
0.2221
eV
费米能级态密度
7.8057
总磁矩
1.0136
μB

其他信息

原型 ID

AB6C8_603_spg2

分解产物

Cl5F ClF3 NpF6

计算时间

2024-10-06 11:08:45.466127

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: agm072140877).

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 agm072140877
data_agm072140877
_cell_length_a     5.80614
_cell_length_b     6.97998
_cell_length_c     10.50271
_cell_angle_alpha  91.63779
_cell_angle_beta   77.87462
_cell_angle_gamma  91.70747
_cell_volume       415.85175
_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
  Cl1 Cl 0.68099 0.46459 0.71681 1.00000
  Cl2 Cl 0.68787 0.80401 0.64634 1.00000
  Cl3 Cl 0.75722 0.81718 0.45265 1.00000
  Cl4 Cl 0.31901 0.53541 0.28319 1.00000
  Cl5 Cl 0.31213 0.19599 0.35366 1.00000
  Cl6 Cl 0.24278 0.18282 0.54735 1.00000
  F1 F 0.72469 0.88670 0.93215 1.00000
  F2 F 0.27531 0.11330 0.06785 1.00000
  F3 F 0.85210 0.90933 0.18011 1.00000
  F4 F 0.67079 0.23683 0.77625 1.00000
  F5 F 0.16432 0.75084 0.95578 1.00000
  F6 F 0.14790 0.09067 0.81989 1.00000
  F7 F 0.32921 0.76317 0.22375 1.00000
  F8 F 0.83568 0.24916 0.04422 1.00000
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