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Hf3Ni(OF)6

Alexandria ALEX

Alex-ID: agm005283298 · 空间群: P-1 (#2)

基础信息

化学式
Hf3Ni(OF)6
Alex-ID
agm005283298
元素数
4
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
284.29
ų
晶胞参数 a
6.8375
Å
晶胞参数 b
7.1276
Å
晶胞参数 c
7.3216
Å
α 角
69.53
°
β 角
60.81
°
γ 角
69.18
°

组成

元素组成(原子分数)
组成信息
化学式
Hf3Ni(OF)6
Hf
3.00 · 18.8%
Ni
1.00 · 6.3%
O
6.00 · 37.5%
F
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.4237
eV/atom
形成能
-2.8615
eV/atom
校正后总能量
-119.7001
eV
原始总能量
-113.3224
eV

电子结构

间接带隙
1.0661
eV
直接带隙
1.0719
eV
费米能级态密度
-0.0101
总磁矩
2.0094
μB

其他信息

原型 ID

AB3C6D6_18_spg2

分解产物

HfOF2 Ni(OF)2 HfO2

计算时间

2023-05-07 13:15:25.338635

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: agm005283298).

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 agm005283298
data_agm005283298
_cell_length_a     6.83750
_cell_length_b     7.12762
_cell_length_c     7.32157
_cell_angle_alpha  69.53179
_cell_angle_beta   60.81317
_cell_angle_gamma  69.18121
_cell_volume       284.29291
_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 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.00000 1.00000
  Hf3 Hf 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20788 0.92747 0.11398 1.00000
  O2 O 0.79212 0.07253 0.88602 1.00000
  O3 O 0.76272 0.82413 0.27975 1.00000
  O4 O 0.23728 0.17587 0.72025 1.00000
  O5 O 0.61944 0.74485 0.23054 1.00000
  O6 O 0.38056 0.25515 0.76946 1.00000
  F1 F 0.73294 0.46124 0.59303 1.00000
  F2 F 0.26706 0.53876 0.40697 1.00000
  F3 F 0.36692 0.12895 0.27729 1.00000
  F4 F 0.63308 0.87105 0.72271 1.00000
  F5 F 0.33015 0.76220 0.63976 1.00000
  F6 F 0.66985 0.23780 0.36024 1.00000
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