LiHoHf2O6

Alexandria ALEX

Alex-ID: agm053894591 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式

LiHoHf2O6

Alex-ID

agm053894591

元素数

位点数

空间群

Pmc2_1 (#26)

晶系

orthorhombic

体积

245.92

Å³

晶胞参数 a

5.4180

晶胞参数 b

5.6816

晶胞参数 c

7.9888

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

LiHoHf2O6

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0003

eV/atom

形成能

-3.7873

eV/atom

校正后总能量

-188.0434

原始总能量

-179.6159

电子结构

间接带隙

4.8868

直接带隙

4.9693

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_2129_spg26

分解产物

Ho4Hf3O12 Li2HfO3 HfO2

计算时间

2025-02-02 08:54:22

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: agm053894591).

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 agm053894591
data_agm053894591
_cell_length_a     5.41796
_cell_length_b     5.68158
_cell_length_c     7.98884
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.91666
_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 0.71279 0.12604 0.00000 1.00000
  Li2 Li 0.28721 0.62604 0.00000 1.00000
  Ho1 Ho 0.27107 0.67862 0.50000 1.00000
  Ho2 Ho 0.72893 0.17862 0.50000 1.00000
  Hf1 Hf 0.76085 0.73348 0.76074 1.00000
  Hf2 Hf 0.76085 0.73348 0.23926 1.00000
  Hf3 Hf 0.23915 0.23348 0.23926 1.00000
  Hf4 Hf 0.23915 0.23348 0.76074 1.00000
  O1 O 0.91095 0.07290 0.21262 1.00000
  O2 O 0.91095 0.07290 0.78738 1.00000
  O3 O 0.08905 0.57290 0.78738 1.00000
  O4 O 0.08905 0.57290 0.21262 1.00000
  O5 O 0.45257 0.95551 0.32569 1.00000
  O6 O 0.45257 0.95551 0.67431 1.00000
  O7 O 0.54743 0.45551 0.67431 1.00000
  O8 O 0.54743 0.45551 0.32569 1.00000
  O9 O 0.12986 0.28944 0.50000 1.00000
  O10 O 0.87014 0.78944 0.50000 1.00000
  O11 O 0.36238 0.24345 0.00000 1.00000
  O12 O 0.63762 0.74345 0.00000 1.00000

获取直接链接