LiTi2(P2O7)2

Alexandria ALEX

Alex-ID: agm011027684 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiTi2(P2O7)2

Alex-ID

agm011027684

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

273.22

Å³

晶胞参数 a

4.9468

晶胞参数 b

7.0236

晶胞参数 c

8.2315

α 角

90.00

β 角

90.73

γ 角

107.18

组成

元素组成（原子分数）

组成信息

化学式

LiTi2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0278

eV/atom

形成能

-2.9138

eV/atom

校正后总能量

-169.9484

原始总能量

-160.1163

电子结构

间接带隙

0.0000

直接带隙

0.0224

费米能级态密度

6.1539

总磁矩

1.0063

μB

其他信息

原型 ID

AB2C4D14_50_spg1

分解产物

Li4P2O7 TiP2O7 LiTi2(PO4)3 P

计算时间

2024-04-07 14:26:13

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: agm011027684).

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 agm011027684
data_agm011027684
_cell_length_a     4.94683
_cell_length_b     7.02363
_cell_length_c     8.23148
_cell_angle_alpha  90.00451
_cell_angle_beta   90.72966
_cell_angle_gamma  107.17612
_cell_volume       273.22091
_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 0.15860 0.66722 0.13892 1.00000
  Ti1 Ti 0.20212 0.72374 0.50393 1.00000
  Ti2 Ti 0.78701 0.27057 0.99185 1.00000
  P1 P 0.39176 0.52171 0.81756 1.00000
  P2 P 0.24295 0.09366 0.21930 1.00000
  P3 P 0.77063 0.90843 0.71919 1.00000
  P4 P 0.60134 0.48073 0.31948 1.00000
  O1 O 0.03294 0.85165 0.66778 1.00000
  O2 O 0.14474 0.89422 0.30848 1.00000
  O3 O 0.16320 0.49587 0.94747 1.00000
  O4 O 0.27044 0.51804 0.64558 1.00000
  O5 O 0.39011 0.60345 0.31879 1.00000
  O6 O 0.57307 0.90592 0.57410 1.00000
  O7 O 0.60289 0.74317 0.85021 1.00000
  O8 O 0.42310 0.25139 0.35211 1.00000
  O9 O 0.43786 0.07772 0.07933 1.00000
  O10 O 0.56621 0.37681 0.83683 1.00000
  O11 O 0.74396 0.48691 0.15332 1.00000
  O12 O 0.82036 0.53800 0.45572 1.00000
  O13 O 0.85463 0.10067 0.81724 1.00000
  O14 O 0.99799 0.16693 0.16014 1.00000

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