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Hf3NiF6

Alexandria ALEX

Alex-ID: agm005238192 · 空间群: R-3m (#166)

基础信息

化学式
Hf3NiF6
Alex-ID
agm005238192
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
216.18
ų
晶胞参数 a
6.2092
Å
晶胞参数 b
7.3546
Å
晶胞参数 c
7.3615
Å
α 角
129.71
°
β 角
90.02
°
γ 角
114.96
°

组成

元素组成(原子分数)
组成信息
化学式
Hf3NiF6
Hf
3.00 · 30.0%
Ni
1.00 · 10.0%
F
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.9724
eV/atom
形成能
-2.2434
eV/atom
校正后总能量
-66.6010
eV
原始总能量
-64.4370
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0857
eV
费米能级态密度
3.1844
总磁矩
1.9987
μB

其他信息

原型 ID

AB3C6_845_spg166

分解产物

HfNi Hf HfF4

计算时间

2023-04-21 08:30:56.095867

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: agm005238192).

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 agm005238192
data_agm005238192
_cell_length_a     6.20923
_cell_length_b     7.35458
_cell_length_c     7.36148
_cell_angle_alpha  129.70917
_cell_angle_beta   90.02280
_cell_angle_gamma  114.95971
_cell_volume       216.18083
_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
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Hf3 Hf 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  F1 F 0.36532 0.27702 0.08683 1.00000
  F2 F 0.63468 0.72298 0.91317 1.00000
  F3 F 0.08685 0.17339 0.36369 1.00000
  F4 F 0.91315 0.82661 0.63631 1.00000
  F5 F 0.08856 0.72325 0.91341 1.00000
  F6 F 0.91144 0.27675 0.08659 1.00000
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