LiHSeO3

Alexandria ALEX

Alex-ID: agm003232182 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

LiHSeO3

Alex-ID

agm003232182

元素数

位点数

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

318.34

Å³

晶胞参数 a

5.1796

晶胞参数 b

5.3767

晶胞参数 c

11.4310

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

LiHSeO3

4.00 · 16.7%

12.00 · 50.0%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.6272

eV/atom

校正后总能量

-133.1290

原始总能量

-124.7015

电子结构

间接带隙

4.3260

直接带隙

4.5331

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_130_spg19

分解产物

LiHSeO3

计算时间

2021-12-10 21:35:11.847932

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: agm003232182).

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 agm003232182
data_agm003232182
_cell_length_a     5.17956
_cell_length_b     5.37672
_cell_length_c     11.43103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.34298
_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
  H1 H 0.77626 0.67829 0.16713 1.00000
  H2 H 0.72374 0.17829 0.83287 1.00000
  H3 H 0.22374 0.82171 0.66713 1.00000
  H4 H 0.27626 0.32171 0.33287 1.00000
  Li1 Li 0.74892 0.19030 0.41848 1.00000
  Li2 Li 0.75108 0.69030 0.58152 1.00000
  Li3 Li 0.25108 0.30970 0.91848 1.00000
  Li4 Li 0.24892 0.80970 0.08152 1.00000
  O1 O 0.00547 0.21631 0.28999 1.00000
  O2 O 0.49453 0.71631 0.71001 1.00000
  O3 O 0.99453 0.28369 0.78999 1.00000
  O4 O 0.50547 0.78369 0.21001 1.00000
  O5 O 0.12268 0.15896 0.06319 1.00000
  O6 O 0.37732 0.65896 0.93681 1.00000
  O7 O 0.87732 0.34104 0.56319 1.00000
  O8 O 0.62268 0.84104 0.43681 1.00000
  O9 O 0.94119 0.59948 0.13380 1.00000
  O10 O 0.55881 0.09948 0.86620 1.00000
  O11 O 0.05881 0.90052 0.63380 1.00000
  O12 O 0.44119 0.40052 0.36620 1.00000
  Se1 Se 0.88690 0.26309 0.15283 1.00000
  Se2 Se 0.61310 0.76309 0.84717 1.00000
  Se3 Se 0.11310 0.23691 0.65283 1.00000
  Se4 Se 0.38690 0.73691 0.34717 1.00000

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