BaTiSe3

Alexandria ALEX

Alex-ID: agm011682609 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

BaTiSe3

Alex-ID

agm011682609

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

529.08

Å³

晶胞参数 a

3.9361

晶胞参数 b

9.0470

晶胞参数 c

14.8574

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

BaTiSe3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0591

eV/atom

形成能

-1.4535

eV/atom

校正后总能量

-110.2289

原始总能量

-110.2289

电子结构

间接带隙

0.1367

直接带隙

0.1826

费米能级态密度

0.8808

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_178_spg62

分解产物

Ba2TiSe4 TiSe2

计算时间

2024-05-15 21:31:45.187781

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: agm011682609).

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 agm011682609
data_agm011682609
_cell_length_a     3.93614
_cell_length_b     9.04702
_cell_length_c     14.85737
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       529.07507
_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 0.25000 0.43880 0.67168 1.00000
  Ba2 Ba 0.75000 0.06120 0.17168 1.00000
  Ba3 Ba 0.75000 0.56120 0.32832 1.00000
  Ba4 Ba 0.25000 0.93880 0.82832 1.00000
  Ti1 Ti 0.25000 0.65953 0.05941 1.00000
  Ti2 Ti 0.25000 0.15953 0.44059 1.00000
  Ti3 Ti 0.75000 0.34047 0.94059 1.00000
  Ti4 Ti 0.75000 0.84047 0.55941 1.00000
  Se1 Se 0.25000 0.67695 0.49579 1.00000
  Se2 Se 0.25000 0.17695 0.00421 1.00000
  Se3 Se 0.75000 0.32305 0.50421 1.00000
  Se4 Se 0.75000 0.82305 0.99579 1.00000
  Se5 Se 0.25000 0.52056 0.89962 1.00000
  Se6 Se 0.25000 0.02056 0.60038 1.00000
  Se7 Se 0.75000 0.47944 0.10038 1.00000
  Se8 Se 0.75000 0.97944 0.39962 1.00000
  Se9 Se 0.25000 0.77588 0.20864 1.00000
  Se10 Se 0.25000 0.27588 0.29136 1.00000
  Se11 Se 0.75000 0.22412 0.79136 1.00000
  Se12 Se 0.75000 0.72412 0.70864 1.00000

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