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Ba2LiTa2

Alexandria ALEX

Alex-ID: agm005409189 · 空间群: I4/mmm (#139)

基础信息

化学式
Ba2LiTa2
Alex-ID
agm005409189
元素数
3
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
179.04
ų
晶胞参数 a
6.2104
Å
晶胞参数 b
6.2104
Å
晶胞参数 c
6.2104
Å
α 角
115.48
°
β 角
115.48
°
γ 角
98.02
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2LiTa2
Ba
2.00 · 40.0%
Li
1.00 · 20.0%
Ta
2.00 · 40.0%

能量与稳定性

凸包上方能量
1.2113
eV/atom
形成能
1.2113
eV/atom
校正后总能量
-23.4082
eV
原始总能量
-23.4082
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
3.4125
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_205_spg139

分解产物

Ba Li Ta

计算时间

2023-03-19 10:44:48.972257

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: agm005409189).

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 agm005409189
data_agm005409189
_cell_length_a     6.21044
_cell_length_b     6.21044
_cell_length_c     6.21044
_cell_angle_alpha  115.48046
_cell_angle_beta   115.48046
_cell_angle_gamma  98.02432
_cell_volume       179.04142
_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 0.75000 0.50000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.36278 0.36278 0.00000 1.00000
  Ta2 Ta 0.63722 0.63722 0.00000 1.00000
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