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LiZn2P2(H2O5)2

Alexandria ALEX

Alex-ID: agm007377464 · 空间群: P1 (#1)

基础信息

化学式
LiZn2P2(H2O5)2
Alex-ID
agm007377464
元素数
5
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
192.38
ų
晶胞参数 a
5.1843
Å
晶胞参数 b
5.3897
Å
晶胞参数 c
7.5891
Å
α 角
105.39
°
β 角
103.36
°
γ 角
100.21
°

组成

元素组成(原子分数)
组成信息
化学式
LiZn2P2(H2O5)2
Li
1.00 · 5.3%
Zn
2.00 · 10.5%
P
2.00 · 10.5%
H
4.00 · 21.1%
O
10.00 · 52.6%

能量与稳定性

凸包上方能量
0.0762
eV/atom
形成能
-2.0147
eV/atom
校正后总能量
-116.1101
eV
原始总能量
-109.0872
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0312
eV
费米能级态密度
8.0127
总磁矩
1.0685
μB

其他信息

原型 ID

AB2C2D4E10_42_spg1

分解产物

LiO8 Zn2P2O7 LiZnPO4 H2O

计算时间

2024-05-04 02:17:20.348446

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: agm007377464).

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 agm007377464
data_agm007377464
_cell_length_a     5.18434
_cell_length_b     5.38973
_cell_length_c     7.58909
_cell_angle_alpha  105.38670
_cell_angle_beta   103.36341
_cell_angle_gamma  100.21249
_cell_volume       192.37519
_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 0.08723 0.39464 0.91814 1.00000
  Zn1 Zn 0.99089 0.49061 0.49413 1.00000
  Zn2 Zn 0.51317 0.00907 0.00566 1.00000
  P1 P 0.43605 0.58650 0.25330 1.00000
  P2 P 0.55796 0.42155 0.74824 1.00000
  H1 H 0.87368 0.95352 0.29077 1.00000
  H2 H 0.06112 0.14201 0.20578 1.00000
  H3 H 0.13205 0.01491 0.69516 1.00000
  H4 H 0.94015 0.84371 0.78813 1.00000
  O1 O 0.33137 0.73686 0.11300 1.00000
  O2 O 0.31465 0.65203 0.42172 1.00000
  O3 O 0.68908 0.28057 0.88819 1.00000
  O4 O 0.66468 0.34110 0.57314 1.00000
  O5 O 0.75227 0.66890 0.32707 1.00000
  O6 O 0.31943 0.28336 0.13243 1.00000
  O7 O 0.24002 0.33394 0.69448 1.00000
  O8 O 0.66532 0.72828 0.84553 1.00000
  O9 O 0.11201 0.86169 0.74642 1.00000
  O10 O 0.89388 0.11925 0.25156 1.00000
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