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NpIn2F6

Alexandria ALEX

Alex-ID: agm097516660 · 空间群: C2/m (#12)

基础信息

化学式
NpIn2F6
Alex-ID
agm097516660
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
216.00
ų
晶胞参数 a
4.5378
Å
晶胞参数 b
4.5378
Å
晶胞参数 c
10.6047
Å
α 角
95.83
°
β 角
84.17
°
γ 角
92.45
°

组成

元素组成(原子分数)
组成信息
化学式
NpIn2F6
Np
1.00 · 11.1%
In
2.00 · 22.2%
F
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1095
eV/atom
形成能
-2.8909
eV/atom
校正后总能量
-53.0218
eV
原始总能量
-53.0218
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0120
eV
费米能级态密度
8.8874
总磁矩
3.0722
μB

其他信息

原型 ID

AB2C6_2967_spg2

分解产物

InF2 Np4F15 In

计算时间

2025-04-06 22:23:56

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: agm097516660).

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 agm097516660
data_agm097516660
_cell_length_a     4.53781
_cell_length_b     4.53781
_cell_length_c     10.60470
_cell_angle_alpha  95.83215
_cell_angle_beta   84.16785
_cell_angle_gamma  92.45422
_cell_volume       215.99763
_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 0.49846 0.50154 0.75029 1.00000
  In1 In 0.84617 0.15383 0.10571 1.00000
  In2 In 0.15218 0.84782 0.39495 1.00000
  F1 F 0.45591 0.54409 0.94616 1.00000
  F2 F 0.54118 0.45882 0.55441 1.00000
  F3 F 0.99845 0.50166 0.75031 1.00000
  F4 F 0.99695 0.50304 0.24999 1.00000
  F5 F 0.49834 0.00155 0.75031 1.00000
  F6 F 0.49696 0.00305 0.24999 1.00000
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