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Ta2O5

Alexandria ALEX

Alex-ID: agm005269850 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ta2O5
Alex-ID
agm005269850
元素数
2
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
202.87
ų
晶胞参数 a
5.4475
Å
晶胞参数 b
5.4475
Å
晶胞参数 c
10.3792
Å
α 角
90.00
°
β 角
90.00
°
γ 角
138.80
°

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
0.0585
eV/atom
形成能
-3.2815
eV/atom
校正后总能量
-142.9337
eV
原始总能量
-135.9108
eV

电子结构

间接带隙
3.0625
eV
直接带隙
3.1643
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5_19_spg63

分解产物

Ta2O5

计算时间

2023-05-06 21:04:41.665434

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: agm005269850).

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 agm005269850
data_agm005269850
_cell_length_a     5.44748
_cell_length_b     5.44748
_cell_length_c     10.37920
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.80214
_cell_volume       202.86985
_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 0.63136 0.36864 0.57204 1.00000
  Ta2 Ta 0.36864 0.63136 0.42796 1.00000
  Ta3 Ta 0.36864 0.63136 0.07204 1.00000
  Ta4 Ta 0.63136 0.36864 0.92796 1.00000
  O1 O 0.68709 0.31291 0.75000 1.00000
  O2 O 0.45398 0.54602 0.61111 1.00000
  O3 O 0.17976 0.82024 0.54363 1.00000
  O4 O 0.82024 0.17976 0.45637 1.00000
  O5 O 0.54602 0.45398 0.38889 1.00000
  O6 O 0.31291 0.68709 0.25000 1.00000
  O7 O 0.54602 0.45398 0.11111 1.00000
  O8 O 0.45398 0.54602 0.88889 1.00000
  O9 O 0.82024 0.17976 0.04363 1.00000
  O10 O 0.17976 0.82024 0.95637 1.00000
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