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BaTa2Tl2O7

Alexandria ALEX

Alex-ID: agm004589660 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
BaTa2Tl2O7
Alex-ID
agm004589660
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
193.71
ų
晶胞参数 a
4.0388
Å
晶胞参数 b
4.0388
Å
晶胞参数 c
12.1935
Å
α 角
80.76
°
β 角
80.76
°
γ 角
89.99
°

组成

元素组成（原子分数）
组成信息
化学式
BaTa2Tl2O7
Ba
1.00 · 8.3%
Ta
2.00 · 16.7%
Tl
2.00 · 16.7%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0015
eV/atom
形成能
-2.8100
eV/atom
校正后总能量
-98.7879
eV
原始总能量
-93.8719
eV

电子结构

间接带隙
1.8644
eV
直接带隙
2.1863
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_13_spg12

分解产物

TaTl3O4 Ba5Ta4O15 BaTa2O6

计算时间

2022-06-26 01:23:45.674312

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: agm004589660).

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 agm004589660
data_agm004589660
_cell_length_a     4.03885
_cell_length_b     4.03885
_cell_length_c     12.19351
_cell_angle_alpha  80.76242
_cell_angle_beta   80.76242
_cell_angle_gamma  89.99213
_cell_volume       193.71155
_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
  Ta1 Ta 0.59065 0.59065 0.81524 1.00000
  Ta2 Ta 0.40935 0.40935 0.18476 1.00000
  Tl1 Tl 0.80622 0.80622 0.38712 1.00000
  Tl2 Tl 0.19378 0.19378 0.61288 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.33496 0.33496 0.34259 1.00000
  O3 O 0.66504 0.66504 0.65741 1.00000
  O4 O 0.91726 0.41744 0.17080 1.00000
  O5 O 0.41744 0.91726 0.17080 1.00000
  O6 O 0.58256 0.08274 0.82920 1.00000
  O7 O 0.08274 0.58256 0.82920 1.00000
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