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Nb2I4F

Alexandria ALEX

Alex-ID: agm005999613 · 空间群: Fdd2 (#43)

基础信息

化学式
Nb2I4F
Alex-ID
agm005999613
元素数
3
位点数
14
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
512.49
ų
晶胞参数 a
7.6598
Å
晶胞参数 b
7.6595
Å
晶胞参数 c
10.9459
Å
α 角
116.46
°
β 角
116.45
°
γ 角
74.15
°

组成

元素组成(原子分数)
组成信息
化学式
Nb2I4F
I
8.00 · 57.1%
Nb
4.00 · 28.6%
F
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.2967
eV/atom
形成能
-0.7216
eV/atom
校正后总能量
-65.6239
eV
原始总能量
-65.6239
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0038
eV
费米能级态密度
9.0962
总磁矩
6.0379
μB

其他信息

原型 ID

AB2C4_2647_spg43

分解产物

Nb12I17F13 Nb3I8 Nb3I7

计算时间

2023-09-20 16:31:44

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: agm005999613).

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 agm005999613
data_agm005999613
_cell_length_a     7.65980
_cell_length_b     7.65951
_cell_length_c     10.94589
_cell_angle_alpha  116.46056
_cell_angle_beta   116.45432
_cell_angle_gamma  74.15067
_cell_volume       512.48756
_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
  I1 I 0.80389 0.55152 0.82009 1.00000
  I2 I 0.56522 0.13125 0.85975 1.00000
  I3 I 0.73176 0.98382 0.18007 1.00000
  I4 I 0.38120 0.31525 0.35974 1.00000
  I5 I 0.95530 0.02151 0.64025 1.00000
  I6 I 0.27148 0.70530 0.14024 1.00000
  I7 I 0.80154 0.55379 0.32008 1.00000
  I8 I 0.23383 0.48174 0.68008 1.00000
  Nb1 Nb 0.60074 0.94690 0.37114 1.00000
  Nb2 Nb 0.57550 0.22963 0.62889 1.00000
  Nb3 Nb 0.19689 0.35074 0.87115 1.00000
  Nb4 Nb 0.47962 0.32550 0.12886 1.00000
  F1 F 0.45138 0.95166 0.49984 1.00000
  F2 F 0.20165 0.20138 0.99983 1.00000
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