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LiTi2Zn2(PO5)2

Alexandria ALEX

Alex-ID: agm005239690 · 空间群: P1 (#1)

基础信息

化学式
LiTi2Zn2(PO5)2
Alex-ID
agm005239690
元素数
5
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
204.68
ų
晶胞参数 a
5.6802
Å
晶胞参数 b
5.6517
Å
晶胞参数 c
7.2325
Å
α 角
108.44
°
β 角
107.93
°
γ 角
95.52
°

组成

元素组成(原子分数)
组成信息
化学式
LiTi2Zn2(PO5)2
Li
1.00 · 5.9%
Ti
2.00 · 11.8%
Zn
2.00 · 11.8%
P
2.00 · 11.8%
O
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.2417
eV/atom
形成能
-2.5069
eV/atom
校正后总能量
-123.2800
eV
原始总能量
-116.2571
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1308
eV
费米能级态密度
2.5387
总磁矩
2.9377
μB

其他信息

原型 ID

AB2C2D2E10_26_spg1

分解产物

Zn3(PO4)2 LiZnPO4 ZnP2 TiO2

计算时间

2023-05-07 11:40:31.227757

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: agm005239690).

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 agm005239690
data_agm005239690
_cell_length_a     5.68020
_cell_length_b     5.65167
_cell_length_c     7.23251
_cell_angle_alpha  108.44385
_cell_angle_beta   107.92581
_cell_angle_gamma  95.52389
_cell_volume       204.68478
_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 0.14322 0.82716 0.14908 1.00000
  Ti1 Ti 0.51521 0.99145 0.52455 1.00000
  Ti2 Ti 0.51835 0.98161 0.98318 1.00000
  Zn1 Zn 0.16043 0.29307 0.69350 1.00000
  Zn2 Zn 0.64579 0.56724 0.22137 1.00000
  P1 P 0.86654 0.62831 0.73818 1.00000
  P2 P 0.14113 0.37034 0.26109 1.00000
  O1 O 0.78084 0.73981 0.92480 1.00000
  O2 O 0.76023 0.73088 0.56223 1.00000
  O3 O 0.28844 0.29316 0.10850 1.00000
  O4 O 0.20664 0.21289 0.40577 1.00000
  O5 O 0.20260 0.66288 0.37066 1.00000
  O6 O 0.84318 0.30108 0.14648 1.00000
  O7 O 0.80188 0.32783 0.64468 1.00000
  O8 O 0.16451 0.68386 0.82773 1.00000
  O9 O 0.53578 0.88291 0.23064 1.00000
  O10 O 0.40942 0.11461 0.76241 1.00000
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