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Hf3Zn5O12

Alexandria ALEX

Alex-ID: agm001817841 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Hf3Zn5O12
Alex-ID
agm001817841
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
896.26
ų
晶胞参数 a
10.5201
Å
晶胞参数 b
10.5201
Å
晶胞参数 c
10.5201
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Hf3Zn5O12
Hf
12.00 · 15.0%
Zn
20.00 · 25.0%
O
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.2216
eV/atom
形成能
-2.4978
eV/atom
校正后总能量
-582.8208
eV
原始总能量
-549.1109
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
23.2709
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

ZnO6 ZnO HfO2

计算时间

2021-07-24 13:39:19.149217

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: agm001817841).

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 agm001817841
data_agm001817841
_cell_length_a     10.52007
_cell_length_b     10.52007
_cell_length_c     10.52007
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       896.26021
_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 0.75000 0.37500 0.12500 1.00000
  Hf2 Hf 0.87500 0.75000 0.12500 1.00000
  Hf3 Hf 0.37500 0.75000 0.62500 1.00000
  Hf4 Hf 0.25000 0.12500 0.37500 1.00000
  Hf5 Hf 0.87500 0.12500 0.25000 1.00000
  Hf6 Hf 0.37500 0.62500 0.25000 1.00000
  Hf7 Hf 0.62500 0.37500 0.75000 1.00000
  Hf8 Hf 0.12500 0.87500 0.75000 1.00000
  Hf9 Hf 0.75000 0.87500 0.62500 1.00000
  Hf10 Hf 0.62500 0.25000 0.37500 1.00000
  Hf11 Hf 0.12500 0.25000 0.87500 1.00000
  Hf12 Hf 0.25000 0.62500 0.87500 1.00000
  Zn1 Zn 0.12500 0.37500 0.25000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Zn4 Zn 0.37500 0.25000 0.12500 1.00000
  Zn5 Zn 0.50000 0.00000 0.50000 1.00000
  Zn6 Zn 0.50000 0.50000 0.00000 1.00000
  Zn7 Zn 0.12500 0.75000 0.37500 1.00000
  Zn8 Zn 0.75000 0.12500 0.87500 1.00000
  Zn9 Zn 0.75000 0.62500 0.37500 1.00000
  Zn10 Zn 0.37500 0.12500 0.75000 1.00000
  Zn11 Zn 0.62500 0.87500 0.25000 1.00000
  Zn12 Zn 0.50000 0.50000 0.50000 1.00000
  Zn13 Zn 0.50000 0.00000 0.00000 1.00000
  Zn14 Zn 0.00000 0.00000 0.50000 1.00000
  Zn15 Zn 0.25000 0.37500 0.62500 1.00000
  Zn16 Zn 0.25000 0.87500 0.12500 1.00000
  Zn17 Zn 0.00000 0.50000 0.50000 1.00000
  Zn18 Zn 0.87500 0.25000 0.62500 1.00000
  Zn19 Zn 0.62500 0.75000 0.87500 1.00000
  Zn20 Zn 0.87500 0.62500 0.75000 1.00000
  O1 O 0.72347 0.13605 0.05003 1.00000
  O2 O 0.32656 0.55003 0.41398 1.00000
  O3 O 0.94997 0.36395 0.27653 1.00000
  O4 O 0.55003 0.22347 0.13605 1.00000
  O5 O 0.58742 0.72347 0.67344 1.00000
  O6 O 0.94997 0.58602 0.17344 1.00000
  O7 O 0.32656 0.77653 0.41258 1.00000
  O8 O 0.08602 0.91258 0.13605 1.00000
  O9 O 0.58602 0.94997 0.67344 1.00000
  O10 O 0.72347 0.58742 0.17344 1.00000
  O11 O 0.77653 0.44997 0.36395 1.00000
  O12 O 0.82656 0.91398 0.05003 1.00000
  O13 O 0.13605 0.72347 0.55003 1.00000
  O14 O 0.36395 0.41398 0.08742 1.00000
  O15 O 0.08742 0.91398 0.36395 1.00000
  O16 O 0.41258 0.13605 0.58602 1.00000
  O17 O 0.08742 0.17344 0.22347 1.00000
  O18 O 0.44997 0.67344 0.08602 1.00000
  O19 O 0.82656 0.91258 0.27653 1.00000
  O20 O 0.13605 0.41258 0.08602 1.00000
  O21 O 0.36395 0.94997 0.77653 1.00000
  O22 O 0.58602 0.63605 0.41258 1.00000
  O23 O 0.91398 0.82656 0.55003 1.00000
  O24 O 0.77653 0.32656 0.91258 1.00000
  O25 O 0.41398 0.36395 0.58742 1.00000
  O26 O 0.08602 0.17344 0.44997 1.00000
  O27 O 0.22347 0.67344 0.08742 1.00000
  O28 O 0.17344 0.08742 0.72347 1.00000
  O29 O 0.63605 0.05003 0.22347 1.00000
  O30 O 0.86395 0.58742 0.91398 1.00000
  O31 O 0.55003 0.32656 0.91398 1.00000
  O32 O 0.58742 0.86395 0.41398 1.00000
  O33 O 0.91258 0.82656 0.77653 1.00000
  O34 O 0.91258 0.08602 0.63605 1.00000
  O35 O 0.86395 0.27653 0.44997 1.00000
  O36 O 0.17344 0.08602 0.94997 1.00000
  O37 O 0.63605 0.58602 0.91258 1.00000
  O38 O 0.41398 0.05003 0.32656 1.00000
  O39 O 0.27653 0.41258 0.82656 1.00000
  O40 O 0.22347 0.55003 0.63605 1.00000
  O41 O 0.91398 0.08742 0.86395 1.00000
  O42 O 0.67344 0.22347 0.58742 1.00000
  O43 O 0.44997 0.77653 0.86395 1.00000
  O44 O 0.05003 0.41398 0.82656 1.00000
  O45 O 0.41258 0.27653 0.32656 1.00000
  O46 O 0.05003 0.63605 0.72347 1.00000
  O47 O 0.67344 0.44997 0.58602 1.00000
  O48 O 0.27653 0.86395 0.94997 1.00000
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