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Ni3OF5

Alexandria ALEX

Alex-ID: agm005282913 · 空间群: C2/m (#12)

基础信息

化学式
Ni3OF5
Alex-ID
agm005282913
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
205.69
ų
晶胞参数 a
5.6320
Å
晶胞参数 b
5.6320
Å
晶胞参数 c
7.3934
Å
α 角
71.94
°
β 角
71.94
°
γ 角
71.66
°

组成

元素组成(原子分数)
组成信息
化学式
Ni3OF5
Ni
6.00 · 33.3%
O
2.00 · 11.1%
F
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0949
eV/atom
形成能
-1.8051
eV/atom
校正后总能量
-91.3177
eV
原始总能量
-76.9291
eV

电子结构

间接带隙
0.3076
eV
直接带隙
0.5449
eV
费米能级态密度
0.4688
总磁矩
14.0200
μB

其他信息

原型 ID

AB3C5_11_spg12

分解产物

Ni(OF)2 NiO NiF2

计算时间

2023-05-07 19:34:53.003690

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: agm005282913).

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 agm005282913
data_agm005282913
_cell_length_a     5.63204
_cell_length_b     5.63204
_cell_length_c     7.39343
_cell_angle_alpha  71.94436
_cell_angle_beta   71.94436
_cell_angle_gamma  71.65638
_cell_volume       205.69478
_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
  Ni1 Ni 0.34096 0.34096 0.15945 1.00000
  Ni2 Ni 0.33201 0.33201 0.66518 1.00000
  Ni3 Ni 0.66799 0.66799 0.33482 1.00000
  Ni4 Ni 0.65904 0.65904 0.84055 1.00000
  Ni5 Ni 0.00000 0.00000 0.50000 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.29988 0.70012 0.00000 1.00000
  O2 O 0.70012 0.29988 0.00000 1.00000
  F1 F 0.02651 0.63637 0.66912 1.00000
  F2 F 0.36363 0.97349 0.33088 1.00000
  F3 F 0.76552 0.76552 0.03781 1.00000
  F4 F 0.43619 0.43619 0.36835 1.00000
  F5 F 0.10100 0.10100 0.70017 1.00000
  F6 F 0.23448 0.23448 0.96219 1.00000
  F7 F 0.56381 0.56381 0.63165 1.00000
  F8 F 0.89900 0.89900 0.29983 1.00000
  F9 F 0.63637 0.02651 0.66912 1.00000
  F10 F 0.97349 0.36363 0.33088 1.00000
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