Ba3TbTlO6

Alexandria ALEX

Alex-ID: agm010900565 · 空间群: I4mm (#107)

Alexandria Database API

基础信息

化学式

Ba3TbTlO6

Alex-ID

agm010900565

元素数

位点数

空间群

I4mm (#107)

晶系

tetragonal

体积

212.77

Å³

晶胞参数 a

11.3417

晶胞参数 b

11.3417

晶胞参数 c

11.3417

α 角

157.54

β 角

157.54

γ 角

31.97

组成

元素组成（原子分数）

组成信息

化学式

Ba3TbTlO6

3.00 · 27.3%

1.00 · 9.1%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0260

eV/atom

形成能

-2.7142

eV/atom

校正后总能量

-72.3728

原始总能量

-68.1591

电子结构

间接带隙

0.0000

直接带隙

0.2240

费米能级态密度

0.4098

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D6_153_spg107

分解产物

BaTb2O4 BaO Ba2Tl2O5

计算时间

2024-05-10 09:40:34.167989

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: agm010900565).

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 agm010900565
data_agm010900565
_cell_length_a     11.34170
_cell_length_b     11.34170
_cell_length_c     11.34170
_cell_angle_alpha  157.54003
_cell_angle_beta   157.54003
_cell_angle_gamma  31.97347
_cell_volume       212.76944
_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 0.49819 0.49819 0.00000 1.00000
  Ba2 Ba 0.68055 0.68055 0.00000 1.00000
  Ba3 Ba 0.31583 0.31583 0.00000 1.00000
  Tb1 Tb 0.89842 0.89842 0.00000 1.00000
  Tl1 Tl 0.10076 0.10076 0.00000 1.00000
  O1 O 0.91848 0.41848 0.50000 1.00000
  O2 O 0.41848 0.91848 0.50000 1.00000
  O3 O 0.08386 0.58386 0.50000 1.00000
  O4 O 0.58386 0.08386 0.50000 1.00000
  O5 O 0.80019 0.80019 0.00000 1.00000
  O6 O 0.20139 0.20139 0.00000 1.00000

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