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Ta2O5

Alexandria ALEX

Alex-ID: agm005276848 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式
Ta2O5
Alex-ID
agm005276848
元素数
2
位点数
14
空间群
Pmma (#51)
晶系
orthorhombic
体积
179.34
ų
晶胞参数 a
3.8761
Å
晶胞参数 b
6.2238
Å
晶胞参数 c
7.4343
Å
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
Ta2O5
Ta
4.00 · 28.6%
O
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0444
eV/atom
形成能
-3.2956
eV/atom
校正后总能量
-143.1313
eV
原始总能量
-136.1084
eV

电子结构

间接带隙
1.9690
eV
直接带隙
2.6346
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5_185_spg55

分解产物

Ta2O5

计算时间

2023-05-06 19:45:44.732536

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: agm005276848).

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 agm005276848
data_agm005276848
_cell_length_a     3.87605
_cell_length_b     6.22379
_cell_length_c     7.43433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.34372
_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
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Ta3 Ta 0.00000 0.53150 0.25000 1.00000
  Ta4 Ta 0.00000 0.46850 0.75000 1.00000
  O1 O 0.50000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.50000 0.56463 0.25000 1.00000
  O4 O 0.50000 0.43537 0.75000 1.00000
  O5 O 0.00000 0.31233 0.43464 1.00000
  O6 O 0.00000 0.87629 0.25000 1.00000
  O7 O 0.00000 0.68767 0.93464 1.00000
  O8 O 0.00000 0.31233 0.06536 1.00000
  O9 O 0.00000 0.12371 0.75000 1.00000
  O10 O 0.00000 0.68767 0.56536 1.00000
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