BaTi4O8

Alexandria ALEX

Alex-ID: agm005233396 · 空间群: P-31m (#162)

Alexandria Database API

基础信息

化学式

BaTi4O8

Alex-ID

agm005233396

元素数

位点数

空间群

P-31m (#162)

晶系

trigonal

体积

242.52

Å³

晶胞参数 a

5.7632

晶胞参数 b

5.7632

晶胞参数 c

8.4312

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

BaTi4O8

1.00 · 7.7%

4.00 · 30.8%

8.00 · 61.5%

能量与稳定性

凸包上方能量

0.2126

eV/atom

形成能

-3.2473

eV/atom

校正后总能量

-115.3835

原始总能量

-109.7651

电子结构

间接带隙

0.0000

直接带隙

0.1075

费米能级态密度

4.6617

总磁矩

2.0805

μB

其他信息

原型 ID

AB4C8_60_spg162

分解产物

Ba2Ti13O22 BaTi11O20 Ba2Ti6O13

计算时间

2023-05-06 14:20:07.565547

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: agm005233396).

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 agm005233396
data_agm005233396
_cell_length_a     5.76324
_cell_length_b     5.76324
_cell_length_c     8.43119
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       242.52314
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.33333 0.66667 0.77927 1.00000
  Ti2 Ti 0.66667 0.33333 0.77927 1.00000
  Ti3 Ti 0.33333 0.66667 0.22073 1.00000
  Ti4 Ti 0.66667 0.33333 0.22073 1.00000
  O1 O 0.36455 0.36455 0.73915 1.00000
  O2 O 0.63545 0.00000 0.73915 1.00000
  O3 O 0.00000 0.63545 0.73915 1.00000
  O4 O 0.63545 0.63545 0.26085 1.00000
  O5 O 0.00000 0.36455 0.26085 1.00000
  O6 O 0.36455 0.00000 0.26085 1.00000
  O7 O 0.33333 0.66667 0.00000 1.00000
  O8 O 0.66667 0.33333 0.00000 1.00000

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