LiAl2H4Pb2(O2F3)2

Alexandria ALEX

Alex-ID: agm005244403 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiAl2H4Pb2(O2F3)2

Alex-ID

agm005244403

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

231.51

Å³

晶胞参数 a

5.7823

晶胞参数 b

6.1154

晶胞参数 c

7.4009

α 角

113.92

β 角

84.89

γ 角

104.56

组成

元素组成（原子分数）

组成信息

化学式

LiAl2H4Pb2(O2F3)2

1.00 · 5.3%

2.00 · 10.5%

4.00 · 21.1%

2.00 · 10.5%

4.00 · 21.1%

6.00 · 31.6%

能量与稳定性

凸包上方能量

0.0983

eV/atom

形成能

-2.4828

eV/atom

校正后总能量

-105.3096

原始总能量

-102.5004

电子结构

间接带隙

0.5413

直接带隙

0.8051

费米能级态密度

-0.1424

总磁矩

1.0003

μB

其他信息

原型 ID

AB2C2D4E4F6_2_spg1

分解产物

AlH2PbO2F3 AlHO2 H2O Li3AlF6 LiF Pb

计算时间

2023-05-07 21:23:35.839711

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: agm005244403).

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 agm005244403
data_agm005244403
_cell_length_a     5.78226
_cell_length_b     6.11537
_cell_length_c     7.40088
_cell_angle_alpha  113.92217
_cell_angle_beta   84.89431
_cell_angle_gamma  104.55769
_cell_volume       231.51433
_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 0.61741 0.12917 0.64867 1.00000
  Al1 Al 0.13568 0.19874 0.67052 1.00000
  Al2 Al 0.83730 0.78987 0.33202 1.00000
  H1 H 0.90021 0.26539 0.41419 1.00000
  H2 H 0.19611 0.76978 0.49479 1.00000
  H3 H 0.88687 0.29234 0.97778 1.00000
  H4 H 0.09238 0.70244 0.02166 1.00000
  Pb1 Pb 0.68336 0.77179 0.85800 1.00000
  Pb2 Pb 0.36877 0.18868 0.16871 1.00000
  O1 O 0.90333 0.15168 0.47523 1.00000
  O2 O 0.06513 0.85193 0.52620 1.00000
  O3 O 0.87999 0.16580 0.84256 1.00000
  O4 O 0.03238 0.83942 0.12284 1.00000
  F1 F 0.35621 0.18549 0.83009 1.00000
  F2 F 0.57849 0.74149 0.18550 1.00000
  F3 F 0.40398 0.22910 0.51242 1.00000
  F4 F 0.60113 0.77859 0.52529 1.00000
  F5 F 0.19775 0.53049 0.78685 1.00000
  F6 F 0.82602 0.45946 0.23629 1.00000

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