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Li2Zn3AsO8

Alexandria ALEX

Alex-ID: agm040779092 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
Li2Zn3AsO8
Alex-ID
agm040779092
元素数
4
位点数
56
空间群
P4_332 (#212)
晶系
cubic
体积
607.88
ų
晶胞参数 a
8.4711
Å
晶胞参数 b
8.4711
Å
晶胞参数 c
8.4711
Å
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
Li2Zn3AsO8
Li
8.00 · 14.3%
Zn
12.00 · 21.4%
As
4.00 · 7.1%
O
32.00 · 57.1%

能量与稳定性

凸包上方能量
0.2161
eV/atom
形成能
-1.6285
eV/atom
校正后总能量
-299.1040
eV
原始总能量
-276.6308
eV

电子结构

间接带隙
0.0365
eV
直接带隙
0.0435
eV
费米能级态密度
21.0412
总磁矩
12.3162
μB

其他信息

原型 ID

AB2C3D8_2_spg212

分解产物

LiZnAsO4 Li3AsO4 LiO8 ZnO

计算时间

2024-08-07 01:08:12.762415

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: agm040779092).

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 agm040779092
data_agm040779092
_cell_length_a     8.47108
_cell_length_b     8.47108
_cell_length_c     8.47108
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       607.87869
_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 0.50135 0.50135 0.50135 1.00000
  Li2 Li 0.74865 0.74865 0.74865 1.00000
  Li3 Li 0.75135 0.25135 0.24865 1.00000
  Li4 Li 0.99865 0.49865 0.00135 1.00000
  Li5 Li 0.00135 0.99865 0.49865 1.00000
  Li6 Li 0.24865 0.75135 0.25135 1.00000
  Li7 Li 0.25135 0.24865 0.75135 1.00000
  Li8 Li 0.49865 0.00135 0.99865 1.00000
  Zn1 Zn 0.62636 0.62364 0.12500 1.00000
  Zn2 Zn 0.62500 0.87364 0.37636 1.00000
  Zn3 Zn 0.62364 0.12500 0.62636 1.00000
  Zn4 Zn 0.87636 0.87500 0.12636 1.00000
  Zn5 Zn 0.87500 0.12636 0.87636 1.00000
  Zn6 Zn 0.87364 0.37636 0.62500 1.00000
  Zn7 Zn 0.12636 0.87636 0.87500 1.00000
  Zn8 Zn 0.12500 0.62636 0.62364 1.00000
  Zn9 Zn 0.12364 0.37500 0.37364 1.00000
  Zn10 Zn 0.37636 0.62500 0.87364 1.00000
  Zn11 Zn 0.37500 0.37364 0.12364 1.00000
  Zn12 Zn 0.37364 0.12364 0.37500 1.00000
  As1 As 0.62500 0.37500 0.87500 1.00000
  As2 As 0.87500 0.62500 0.37500 1.00000
  As3 As 0.12500 0.12500 0.12500 1.00000
  As4 As 0.37500 0.87500 0.62500 1.00000
  O1 O 0.62340 0.59481 0.87897 1.00000
  O2 O 0.62103 0.37660 0.09481 1.00000
  O3 O 0.61406 0.11406 0.38594 1.00000
  O4 O 0.65519 0.62660 0.37103 1.00000
  O5 O 0.59481 0.87897 0.62340 1.00000
  O6 O 0.63594 0.86406 0.13594 1.00000
  O7 O 0.62897 0.15519 0.87340 1.00000
  O8 O 0.62660 0.37103 0.65519 1.00000
  O9 O 0.87340 0.62897 0.15519 1.00000
  O10 O 0.87103 0.84481 0.37340 1.00000
  O11 O 0.86406 0.13594 0.63594 1.00000
  O12 O 0.90519 0.12103 0.12340 1.00000
  O13 O 0.84481 0.37340 0.87103 1.00000
  O14 O 0.88594 0.88594 0.88594 1.00000
  O15 O 0.87897 0.62340 0.59481 1.00000
  O16 O 0.87660 0.40519 0.37897 1.00000
  O17 O 0.12340 0.90519 0.12103 1.00000
  O18 O 0.12103 0.12340 0.90519 1.00000
  O19 O 0.11406 0.38594 0.61406 1.00000
  O20 O 0.15519 0.87340 0.62897 1.00000
  O21 O 0.09481 0.62103 0.37660 1.00000
  O22 O 0.13594 0.63594 0.86406 1.00000
  O23 O 0.12897 0.34481 0.12660 1.00000
  O24 O 0.12660 0.12897 0.34481 1.00000
  O25 O 0.37340 0.87103 0.84481 1.00000
  O26 O 0.37103 0.65519 0.62660 1.00000
  O27 O 0.36406 0.36406 0.36406 1.00000
  O28 O 0.40519 0.37897 0.87660 1.00000
  O29 O 0.34481 0.12660 0.12897 1.00000
  O30 O 0.38594 0.61406 0.11406 1.00000
  O31 O 0.37897 0.87660 0.40519 1.00000
  O32 O 0.37660 0.09481 0.62103 1.00000
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