Ba3LiTi3O8

Alexandria ALEX

Alex-ID: agm005268035 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba3LiTi3O8

Alex-ID

agm005268035

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

208.95

Å³

晶胞参数 a

5.7576

晶胞参数 b

5.7964

晶胞参数 c

7.1414

α 角

87.93

β 角

88.70

γ 角

61.32

组成

元素组成（原子分数）

组成信息

化学式

Ba3LiTi3O8

3.00 · 20.0%

1.00 · 6.7%

3.00 · 20.0%

8.00 · 53.3%

能量与稳定性

凸包上方能量

0.1829

eV/atom

形成能

-3.0003

eV/atom

校正后总能量

-116.0367

原始总能量

-110.4184

电子结构

间接带隙

0.0000

直接带隙

0.0018

费米能级态密度

4.8512

总磁矩

1.9319

μB

其他信息

原型 ID

AB3C3D8_53_spg2

分解产物

LiTiO2 Ti2O Ba2TiO4 Li4TiO4

计算时间

2023-05-06 22:34:26.215200

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: agm005268035).

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 agm005268035
data_agm005268035
_cell_length_a     5.75757
_cell_length_b     5.79645
_cell_length_c     7.14135
_cell_angle_alpha  87.93495
_cell_angle_beta   88.70260
_cell_angle_gamma  61.31952
_cell_volume       208.95088
_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
  Ba1 Ba 0.70570 0.60789 0.79962 1.00000
  Ba2 Ba 0.29430 0.39211 0.20038 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Ti1 Ti 0.63938 0.68308 0.31791 1.00000
  Ti2 Ti 0.36062 0.31692 0.68209 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  O1 O 0.17383 0.65051 0.83043 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
  O3 O 0.18231 0.15499 0.83540 1.00000
  O4 O 0.50000 0.00000 0.50000 1.00000
  O5 O 0.82617 0.34949 0.16957 1.00000
  O6 O 0.67242 0.15023 0.83780 1.00000
  O7 O 0.81769 0.84501 0.16460 1.00000
  O8 O 0.32758 0.84977 0.16220 1.00000

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