导航

HEAS Data Platform · 材料科学计算数据库

TiTl2BiO4

Alexandria ALEX

Alex-ID: agm004852234 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式
TiTl2BiO4
Alex-ID
agm004852234
元素数
4
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
332.88
ų
晶胞参数 a
5.2764
Å
晶胞参数 b
8.2656
Å
晶胞参数 c
7.6326
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TiTl2BiO4
Ti
2.00 · 12.5%
Tl
4.00 · 25.0%
Bi
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1298
eV/atom
形成能
-1.9092
eV/atom
校正后总能量
-103.2296
eV
原始总能量
-97.6113
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.2393
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_416_spg31

分解产物

TiTl2O3 Tl2Bi Bi2O3 TiBi2O5

计算时间

2022-07-19 04:09:20.512261

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: agm004852234).

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 agm004852234
data_agm004852234
_cell_length_a     5.27636
_cell_length_b     8.26562
_cell_length_c     7.63263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.87745
_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
  Ti1 Ti 0.50362 0.88344 0.50000 1.00000
  Ti2 Ti 0.00362 0.11656 0.00000 1.00000
  Tl1 Tl 0.48015 0.36482 0.22999 1.00000
  Tl2 Tl 0.48015 0.36482 0.77001 1.00000
  Tl3 Tl 0.98015 0.63518 0.72999 1.00000
  Tl4 Tl 0.98015 0.63518 0.27001 1.00000
  Bi1 Bi 0.97302 0.17186 0.50000 1.00000
  Bi2 Bi 0.47302 0.82814 0.00000 1.00000
  O1 O 0.35146 0.08060 0.00000 1.00000
  O2 O 0.85146 0.91940 0.50000 1.00000
  O3 O 0.36659 0.08825 0.50000 1.00000
  O4 O 0.86659 0.91175 0.00000 1.00000
  O5 O 0.42248 0.77248 0.69999 1.00000
  O6 O 0.92248 0.22752 0.19999 1.00000
  O7 O 0.92248 0.22752 0.80001 1.00000
  O8 O 0.42248 0.77248 0.30001 1.00000
获取直接链接