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Li2Hf2O5

Alexandria ALEX

Alex-ID: agm003222385 · 空间群: C2/c (#15)

基础信息

化学式
Li2Hf2O5
Alex-ID
agm003222385
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
204.87
ų
晶胞参数 a
5.6014
Å
晶胞参数 b
5.6014
Å
晶胞参数 c
7.5847
Å
α 角
70.38
°
β 角
70.38
°
γ 角
70.88
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Hf2O5
Li
4.00 · 22.2%
Hf
4.00 · 22.2%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0808
eV/atom
形成能
-3.3748
eV/atom
校正后总能量
-157.7983
eV
原始总能量
-150.7754
eV

电子结构

间接带隙
4.3385
eV
直接带隙
4.3414
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_36_spg15

分解产物

Li2HfO3 HfO2

计算时间

2021-12-07 07:51:11.926241

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: agm003222385).

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 agm003222385
data_agm003222385
_cell_length_a     5.60144
_cell_length_b     5.60144
_cell_length_c     7.58473
_cell_angle_alpha  70.37997
_cell_angle_beta   70.37997
_cell_angle_gamma  70.88483
_cell_volume       204.87145
_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
  Li1 Li 0.78832 0.18336 0.45944 1.00000
  Li2 Li 0.18336 0.78832 0.95944 1.00000
  Li3 Li 0.81664 0.21168 0.04056 1.00000
  Li4 Li 0.21168 0.81664 0.54056 1.00000
  Hf1 Hf 0.22340 0.28034 0.61819 1.00000
  Hf2 Hf 0.28034 0.22340 0.11819 1.00000
  Hf3 Hf 0.71966 0.77660 0.88181 1.00000
  Hf4 Hf 0.77660 0.71966 0.38181 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.92102 0.63092 0.63220 1.00000
  O3 O 0.63092 0.92102 0.13220 1.00000
  O4 O 0.97348 0.02652 0.75000 1.00000
  O5 O 0.50000 0.50000 0.50000 1.00000
  O6 O 0.02652 0.97348 0.25000 1.00000
  O7 O 0.50000 0.50000 0.00000 1.00000
  O8 O 0.36908 0.07898 0.86780 1.00000
  O9 O 0.07898 0.36908 0.36780 1.00000
  O10 O 0.50000 0.00000 0.50000 1.00000
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