LiPr2Se2O8F3

Alexandria ALEX

Alex-ID: agm010740908 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

LiPr2Se2O8F3

Alex-ID

agm010740908

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

430.48

Å³

晶胞参数 a

8.6926

晶胞参数 b

8.6926

晶胞参数 c

8.3921

α 角

67.04

β 角

112.96

γ 角

131.31

组成

元素组成（原子分数）

组成信息

化学式

LiPr2Se2O8F3

2.00 · 6.3%

4.00 · 12.5%

16.00 · 50.0%

6.00 · 18.8%

能量与稳定性

凸包上方能量

0.0150

eV/atom

形成能

-2.5859

eV/atom

校正后总能量

-207.5294

原始总能量

-196.2927

电子结构

间接带隙

3.7883

直接带隙

3.7969

费米能级态密度

0.0000

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C2D3E8_6_spg15

分解产物

Li2SeO4 Pr2(SeO4)3 PrF3

计算时间

2025-01-26 06:31:40

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: agm010740908).

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 agm010740908
data_agm010740908
_cell_length_a     8.69260
_cell_length_b     8.69260
_cell_length_c     8.39206
_cell_angle_alpha  67.03966
_cell_angle_beta   112.96034
_cell_angle_gamma  131.30519
_cell_volume       430.47577
_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 0.40783 0.40783 0.25000 1.00000
  Li2 Li 0.59217 0.59217 0.75000 1.00000
  Pr1 Pr 0.97709 0.20845 0.53930 1.00000
  Pr2 Pr 0.79155 0.02291 0.03930 1.00000
  Pr3 Pr 0.20845 0.97709 0.96070 1.00000
  Pr4 Pr 0.02291 0.79155 0.46070 1.00000
  Se1 Se 0.40891 0.74879 0.34470 1.00000
  Se2 Se 0.59109 0.25121 0.65530 1.00000
  Se3 Se 0.25121 0.59109 0.84470 1.00000
  Se4 Se 0.74879 0.40891 0.15530 1.00000
  O1 O 0.25954 0.81905 0.31583 1.00000
  O2 O 0.18095 0.74046 0.81583 1.00000
  O3 O 0.15598 0.38381 0.00738 1.00000
  O4 O 0.84402 0.61619 0.99262 1.00000
  O5 O 0.61619 0.84402 0.50738 1.00000
  O6 O 0.49120 0.28066 0.11951 1.00000
  O7 O 0.38381 0.15598 0.49262 1.00000
  O8 O 0.28066 0.49120 0.38049 1.00000
  O9 O 0.50880 0.71934 0.88049 1.00000
  O10 O 0.46401 0.84900 0.14126 1.00000
  O11 O 0.15100 0.53599 0.64126 1.00000
  O12 O 0.74046 0.18095 0.68417 1.00000
  O13 O 0.84900 0.46401 0.35874 1.00000
  O14 O 0.81905 0.25954 0.18417 1.00000
  O15 O 0.71934 0.50880 0.61951 1.00000
  O16 O 0.53599 0.15100 0.85874 1.00000
  F1 F 0.07142 0.97910 0.16183 1.00000
  F2 F 0.02090 0.92858 0.66183 1.00000
  F3 F 0.92858 0.02090 0.83817 1.00000
  F4 F 0.97910 0.07142 0.33817 1.00000
  F5 F 0.69403 0.69403 0.25000 1.00000
  F6 F 0.30597 0.30597 0.75000 1.00000

获取直接链接