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NiF3

Alexandria ALEX

Alex-ID: agm005232173 · 空间群: P-1 (#2)

基础信息

化学式
NiF3
Alex-ID
agm005232173
元素数
2
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
116.39
ų
晶胞参数 a
3.0988
Å
晶胞参数 b
5.3676
Å
晶胞参数 c
7.8669
Å
α 角
110.48
°
β 角
107.15
°
γ 角
89.84
°

组成

元素组成(原子分数)
组成信息
化学式
NiF3
Ni
2.00 · 25.0%
F
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0671
eV/atom
形成能
-1.6474
eV/atom
校正后总能量
-33.2705
eV
原始总能量
-28.9425
eV

电子结构

间接带隙
2.8823
eV
直接带隙
2.9186
eV
费米能级态密度
0.0000
总磁矩
3.9197
μB

其他信息

原型 ID

AB3_1889_spg2

分解产物

NiF3

计算时间

2023-04-21 03:08:32.805612

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: agm005232173).

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 agm005232173
data_agm005232173
_cell_length_a     3.09879
_cell_length_b     5.36758
_cell_length_c     7.86688
_cell_angle_alpha  110.48321
_cell_angle_beta   107.14526
_cell_angle_gamma  89.83642
_cell_volume       116.39178
_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 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  F1 F 0.10516 0.40419 0.13804 1.00000
  F2 F 0.04730 0.64153 0.52983 1.00000
  F3 F 0.39562 0.09531 0.85908 1.00000
  F4 F 0.89484 0.59581 0.86196 1.00000
  F5 F 0.95270 0.35847 0.47017 1.00000
  F6 F 0.60438 0.90469 0.14092 1.00000
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