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Ba2LiTbSnO6

Alexandria ALEX

Alex-ID: agm005288550 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ba2LiTbSnO6
Alex-ID
agm005288550
元素数
5
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
167.06
ų
晶胞参数 a
6.0583
Å
晶胞参数 b
6.2585
Å
晶胞参数 c
6.0324
Å
α 角
61.19
°
β 角
90.00
°
γ 角
118.95
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2LiTbSnO6
Ba
2.00 · 18.2%
Li
1.00 · 9.1%
Tb
1.00 · 9.1%
Sn
1.00 · 9.1%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1073
eV/atom
形成能
-2.8176
eV/atom
校正后总能量
-75.1375
eV
原始总能量
-70.9237
eV

电子结构

间接带隙
3.3927
eV
直接带隙
3.3927
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2E6_47_spg12

分解产物

LiTbO2 Ba2SnO4

计算时间

2024-10-06 00:12:26

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: agm005288550).

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 agm005288550
data_agm005288550
_cell_length_a     6.05827
_cell_length_b     6.25847
_cell_length_c     6.03240
_cell_angle_alpha  61.18786
_cell_angle_beta   90.00000
_cell_angle_gamma  118.94737
_cell_volume       167.05647
_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 0.79065 0.58130 0.70935 1.00000
  Ba2 Ba 0.20935 0.41870 0.29065 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  O1 O 0.26607 0.00000 0.25065 1.00000
  O2 O 0.73393 0.00000 0.74935 1.00000
  O3 O 0.26027 0.52055 0.73973 1.00000
  O4 O 0.73973 0.47945 0.26027 1.00000
  O5 O 0.26607 0.00000 0.74935 1.00000
  O6 O 0.73393 0.00000 0.25065 1.00000
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