Ho2Hf2Se2O5

Alexandria ALEX

Alex-ID: agm002364293 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Ho2Hf2Se2O5

Alex-ID

agm002364293

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

190.20

Å³

晶胞参数 a

3.9527

晶胞参数 b

3.9527

晶胞参数 c

12.4905

α 角

99.10

β 角

99.10

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ho2Hf2Se2O5

5.00 · 45.5%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.0183

eV/atom

形成能

-3.3833

eV/atom

校正后总能量

-98.0521

原始总能量

-94.5406

电子结构

间接带隙

2.0649

直接带隙

2.0649

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C2D5_7_spg139

分解产物

Ho2Se3 Ho2SeO2 HfO2

计算时间

2019-02-25 13:15:36

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: agm002364293).

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 agm002364293
data_agm002364293
_cell_length_a     3.95267
_cell_length_b     3.95268
_cell_length_c     12.49051
_cell_angle_alpha  99.10111
_cell_angle_beta   99.10094
_cell_angle_gamma  89.99901
_cell_volume       190.20195
_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
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.10370 0.60368 0.20714 1.00000
  O3 O 0.39632 0.89630 0.79286 1.00000
  O4 O 0.60368 0.10370 0.20714 1.00000
  O5 O 0.89630 0.39632 0.79286 1.00000
  Hf1 Hf 0.08016 0.08015 0.16015 1.00000
  Hf2 Hf 0.91984 0.91985 0.83985 1.00000
  Ho1 Ho 0.33399 0.33399 0.66804 1.00000
  Ho2 Ho 0.66601 0.66601 0.33196 1.00000
  Se1 Se 0.20724 0.20724 0.41444 1.00000
  Se2 Se 0.79276 0.79276 0.58556 1.00000

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