LiTi2As3

Alexandria ALEX

Alex-ID: agm043050752 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

LiTi2As3

Alex-ID

agm043050752

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

429.46

Å³

晶胞参数 a

12.2081

晶胞参数 b

11.6544

晶胞参数 c

6.4095

α 角

79.25

β 角

69.70

γ 角

31.05

组成

元素组成（原子分数）

组成信息

化学式

LiTi2As3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0650

eV/atom

形成能

-0.7191

eV/atom

校正后总能量

-143.8679

原始总能量

-143.8679

电子结构

间接带隙

0.0000

直接带隙

0.0949

费米能级态密度

7.8190

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

TiAs2 TiAs Li2As

计算时间

2025-04-14 02:49:17

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: agm043050752).

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 agm043050752
data_agm043050752
_cell_length_a     12.20815
_cell_length_b     11.65445
_cell_length_c     6.40948
_cell_angle_alpha  79.24907
_cell_angle_beta   69.69992
_cell_angle_gamma  31.05101
_cell_volume       429.45899
_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 0.91663 0.91663 0.08337 1.00000
  Li2 Li 0.33337 0.33337 0.16663 1.00000
  Li3 Li 0.16663 0.16663 0.33337 1.00000
  Li4 Li 0.08337 0.08337 0.91663 1.00000
  Ti1 Ti 0.00161 0.00161 0.49839 1.00000
  Ti2 Ti 0.41536 0.41536 0.58464 1.00000
  Ti3 Ti 0.83464 0.83464 0.66536 1.00000
  Ti4 Ti 0.24839 0.24839 0.75161 1.00000
  Ti5 Ti 0.75161 0.75161 0.24839 1.00000
  Ti6 Ti 0.66536 0.66536 0.83464 1.00000
  Ti7 Ti 0.58464 0.58464 0.41536 1.00000
  Ti8 Ti 0.49839 0.49839 0.00161 1.00000
  As1 As 0.67021 0.16523 0.82591 1.00000
  As2 As 0.16523 0.67021 0.33865 1.00000
  As3 As 0.57979 0.08477 0.42409 1.00000
  As4 As 0.08477 0.57979 0.91135 1.00000
  As5 As 0.50723 0.99277 0.99277 1.00000
  As6 As 0.99277 0.50723 0.50723 1.00000
  As7 As 0.91135 0.42409 0.08477 1.00000
  As8 As 0.42409 0.91135 0.57979 1.00000
  As9 As 0.33865 0.82591 0.16523 1.00000
  As10 As 0.82591 0.33865 0.67021 1.00000
  As11 As 0.74277 0.25723 0.25723 1.00000
  As12 As 0.25723 0.74277 0.74277 1.00000

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