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Hf4O5

Alexandria ALEX

Alex-ID: agm002174243 · 空间群: C2/m (#12)

基础信息

化学式
Hf4O5
Alex-ID
agm002174243
元素数
2
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
109.24
ų
晶胞参数 a
4.4057
Å
晶胞参数 b
5.3130
Å
晶胞参数 c
5.5844
Å
α 角
81.95
°
β 角
66.59
°
γ 角
65.66
°

组成

元素组成(原子分数)
组成信息
化学式
Hf4O5
Hf
4.00 · 44.4%
O
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.4139
eV/atom
形成能
-2.9530
eV/atom
校正后总能量
-91.1819
eV
原始总能量
-87.6705
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0567
eV
费米能级态密度
2.9545
总磁矩
0.0000
μB

其他信息

原型 ID

A4B5_17_spg87

分解产物

Hf3O HfO2

计算时间

2018-06-08 14:46:13

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: agm002174243).

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 agm002174243
data_agm002174243
_cell_length_a     4.40566
_cell_length_b     5.31295
_cell_length_c     5.58437
_cell_angle_alpha  81.94838
_cell_angle_beta   66.58751
_cell_angle_gamma  65.65560
_cell_volume       109.24216
_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 0.58532 0.62078 0.20627 1.00000
  Hf2 Hf 0.19865 0.18923 0.40983 1.00000
  Hf3 Hf 0.80135 0.81077 0.59017 1.00000
  Hf4 Hf 0.41468 0.37922 0.79373 1.00000
  O1 O 0.88486 0.41498 0.81877 1.00000
  O2 O 0.28968 0.79245 0.63300 1.00000
  O3 O 0.71032 0.20755 0.36700 1.00000
  O4 O 0.11514 0.58502 0.18123 1.00000
  O5 O 0.50000 0.00000 0.00000 1.00000
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