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Li4As2PbO8

Alexandria ALEX

Alex-ID: agm020201284 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Li4As2PbO8
Alex-ID
agm020201284
元素数
4
位点数
60
空间群
P2_1/c (#14)
晶系
monoclinic
体积
829.97
ų
晶胞参数 a
8.2646
Å
晶胞参数 b
11.0252
Å
晶胞参数 c
9.9855
Å
α 角
90.00
°
β 角
114.19
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li4As2PbO8
Li
16.00 · 26.7%
As
8.00 · 13.3%
Pb
4.00 · 6.7%
O
32.00 · 53.3%

能量与稳定性

凸包上方能量
0.0396
eV/atom
形成能
-2.0761
eV/atom
校正后总能量
-365.8773
eV
原始总能量
-343.4040
eV

电子结构

间接带隙
3.4963
eV
直接带隙
3.5228
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4D8_209_spg14

分解产物

As2Pb3O8 Li3AsO4

计算时间

2025-01-02 17:21:25

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: agm020201284).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm020201284
data_agm020201284
_cell_length_a     8.26462
_cell_length_b     11.02525
_cell_length_c     9.98554
_cell_angle_alpha  90.00000
_cell_angle_beta   114.19182
_cell_angle_gamma  90.00000
_cell_volume       829.97025
_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 0.53770 0.33494 0.42990 1.00000
  Li2 Li 0.55422 0.84054 0.34602 1.00000
  Li3 Li 0.86603 0.65985 0.77119 1.00000
  Li4 Li 0.73922 0.57661 0.50745 1.00000
  Li5 Li 0.76078 0.07661 0.49255 1.00000
  Li6 Li 0.63397 0.15985 0.22881 1.00000
  Li7 Li 0.94578 0.34054 0.65398 1.00000
  Li8 Li 0.96230 0.83494 0.57010 1.00000
  Li9 Li 0.03770 0.16506 0.42990 1.00000
  Li10 Li 0.05422 0.65946 0.34602 1.00000
  Li11 Li 0.36603 0.84015 0.77119 1.00000
  Li12 Li 0.23922 0.92339 0.50745 1.00000
  Li13 Li 0.26078 0.42339 0.49255 1.00000
  Li14 Li 0.13397 0.34015 0.22881 1.00000
  Li15 Li 0.44578 0.15946 0.65398 1.00000
  Li16 Li 0.46230 0.66506 0.57010 1.00000
  As1 As 0.35463 0.58412 0.24980 1.00000
  As2 As 0.85463 0.91588 0.24980 1.00000
  As3 As 0.14537 0.08412 0.75020 1.00000
  As4 As 0.64537 0.41588 0.75020 1.00000
  As5 As 0.67412 0.90326 0.68594 1.00000
  As6 As 0.82588 0.40326 0.31406 1.00000
  As7 As 0.17412 0.59674 0.68594 1.00000
  As8 As 0.32588 0.09674 0.31406 1.00000
  Pb1 Pb 0.86978 0.14701 0.95844 1.00000
  Pb2 Pb 0.63022 0.64701 0.04156 1.00000
  Pb3 Pb 0.36978 0.35299 0.95844 1.00000
  Pb4 Pb 0.13022 0.85299 0.04156 1.00000
  O1 O 0.33926 0.94982 0.25988 1.00000
  O2 O 0.51557 0.66578 0.38722 1.00000
  O3 O 0.41480 0.56136 0.10419 1.00000
  O4 O 0.66870 0.55662 0.68547 1.00000
  O5 O 0.53274 0.16298 0.37015 1.00000
  O6 O 0.82327 0.81583 0.82355 1.00000
  O7 O 0.84402 0.33855 0.80961 1.00000
  O8 O 0.73175 0.90762 0.53789 1.00000
  O9 O 0.76825 0.40762 0.46211 1.00000
  O10 O 0.65598 0.83855 0.19039 1.00000
  O11 O 0.67673 0.31583 0.17645 1.00000
  O12 O 0.96726 0.66298 0.62985 1.00000
  O13 O 0.83130 0.05662 0.31453 1.00000
  O14 O 0.08520 0.06136 0.89581 1.00000
  O15 O 0.83926 0.55018 0.25988 1.00000
  O16 O 0.98443 0.16578 0.61278 1.00000
  O17 O 0.01557 0.83422 0.38722 1.00000
  O18 O 0.16074 0.44982 0.74012 1.00000
  O19 O 0.91480 0.93864 0.10419 1.00000
  O20 O 0.16870 0.94338 0.68547 1.00000
  O21 O 0.03274 0.33702 0.37015 1.00000
  O22 O 0.32327 0.68417 0.82355 1.00000
  O23 O 0.34402 0.16145 0.80961 1.00000
  O24 O 0.23175 0.59238 0.53789 1.00000
  O25 O 0.26825 0.09238 0.46211 1.00000
  O26 O 0.15598 0.66145 0.19039 1.00000
  O27 O 0.17673 0.18417 0.17645 1.00000
  O28 O 0.46726 0.83702 0.62985 1.00000
  O29 O 0.33130 0.44338 0.31453 1.00000
  O30 O 0.58520 0.43864 0.89581 1.00000
  O31 O 0.48443 0.33422 0.61278 1.00000
  O32 O 0.66074 0.05018 0.74012 1.00000
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