Ta11O2

Alexandria ALEX

Alex-ID: agm005249907 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ta11O2

Alex-ID

agm005249907

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

425.97

Å³

晶胞参数 a

8.1789

晶胞参数 b

9.7369

晶胞参数 c

7.4930

α 角

73.38

β 角

96.44

γ 角

131.47

组成

元素组成（原子分数）

组成信息

化学式

Ta11O2

22.00 · 84.6%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.0721

eV/atom

形成能

-0.6473

eV/atom

校正后总能量

-297.4212

原始总能量

-294.6121

电子结构

间接带隙

0.0000

直接带隙

0.0568

费米能级态密度

17.8132

总磁矩

0.0000

μB

其他信息

原型 ID

A2B11_3_spg1

分解产物

Ta2O5 Ta

计算时间

2023-05-11 01:05:38.770751

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: agm005249907).

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 agm005249907
data_agm005249907
_cell_length_a     8.17892
_cell_length_b     9.73685
_cell_length_c     7.49304
_cell_angle_alpha  73.37759
_cell_angle_beta   96.44010
_cell_angle_gamma  131.46668
_cell_volume       425.97495
_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 0.66913 0.09440 0.71071 1.00000
  Ta2 Ta 0.00267 0.17558 0.42631 1.00000
  Ta3 Ta 0.31079 0.11936 0.55632 1.00000
  Ta4 Ta 0.36670 0.26336 0.13958 1.00000
  Ta5 Ta 0.45872 0.53492 0.32480 1.00000
  Ta6 Ta 0.39722 0.39020 0.72762 1.00000
  Ta7 Ta 0.59375 0.94367 0.10548 1.00000
  Ta8 Ta 0.54708 0.81221 0.50684 1.00000
  Ta9 Ta 0.85429 0.75150 0.64751 1.00000
  Ta10 Ta 0.67624 0.21129 0.27743 1.00000
  Ta11 Ta 0.69559 0.33934 0.84506 1.00000
  Ta12 Ta 0.82283 0.62537 0.05496 1.00000
  Ta13 Ta 0.16112 0.58613 0.21675 1.00000
  Ta14 Ta 0.04074 0.30399 0.01428 1.00000
  Ta15 Ta 0.27071 0.98857 0.96674 1.00000
  Ta16 Ta 0.09610 0.44693 0.60636 1.00000
  Ta17 Ta 0.48015 0.65179 0.89686 1.00000
  Ta18 Ta 0.21865 0.73591 0.81212 1.00000
  Ta19 Ta 0.74096 0.46728 0.43990 1.00000
  Ta20 Ta 0.95719 0.03138 0.83336 1.00000
  Ta21 Ta 0.93254 0.91761 0.26188 1.00000
  Ta22 Ta 0.19075 0.83010 0.35732 1.00000
  O1 O 0.70903 0.78144 0.07896 1.00000
  O2 O 0.97689 0.60422 0.63069 1.00000
  O3 O 0.93061 0.46810 0.02686 1.00000
  O4 O 0.42787 0.96110 0.53461 1.00000

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