HoHfO3

Alexandria ALEX

Alex-ID: agm002228533 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

HoHfO3

Alex-ID

agm002228533

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

132.43

Å³

晶胞参数 a

5.7303

晶胞参数 b

5.7312

晶胞参数 c

5.7312

α 角

90.13

β 角

123.61

γ 角

116.38

组成

元素组成（原子分数）

组成信息

化学式

HoHfO3

2.00 · 20.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.3156

eV/atom

形成能

-3.5465

eV/atom

校正后总能量

-94.2780

原始总能量

-90.0643

电子结构

间接带隙

0.0000

直接带隙

0.0032

费米能级态密度

7.0618

总磁矩

0.0045

μB

其他信息

原型 ID

ABC3_6_spg140

分解产物

Ho4Hf3O12 Hf6O Ho2O3

计算时间

2018-11-24 08:53:47

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: agm002228533).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm002228533
data_agm002228533
_cell_length_a     5.73034
_cell_length_b     5.73122
_cell_length_c     5.73122
_cell_angle_alpha  90.12903
_cell_angle_beta   123.61090
_cell_angle_gamma  116.38191
_cell_volume       132.42992
_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 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.46243 0.25038 0.71205 1.00000
  Ho2 Ho 0.53757 0.74962 0.28795 1.00000
  O1 O 1.00000 0.17180 0.67180 1.00000
  O2 O 0.50000 0.32808 0.32808 1.00000
  O3 O 0.00000 0.82820 0.32820 1.00000
  O4 O 0.50000 0.67192 0.67192 1.00000
  O5 O 0.87219 0.25042 0.12178 1.00000
  O6 O 0.12781 0.74958 0.87822 1.00000

获取直接链接