Ta11O2

Alexandria ALEX

Alex-ID: agm005285947 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ta11O2

Alex-ID

agm005285947

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

449.87

Å³

晶胞参数 a

7.6653

晶胞参数 b

7.4313

晶胞参数 c

9.1975

α 角

109.78

β 角

106.21

γ 角

100.77

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

0.2653

eV/atom

形成能

-0.4541

eV/atom

校正后总能量

-292.3980

原始总能量

-289.5888

电子结构

间接带隙

0.0000

直接带隙

0.0327

费米能级态密度

20.2017

总磁矩

0.0000

μB

其他信息

原型 ID

A2B11_5_spg1

分解产物

Ta2O5 Ta

计算时间

2023-05-10 22:22:11.370755

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: agm005285947).

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 agm005285947
data_agm005285947
_cell_length_a     7.66528
_cell_length_b     7.43134
_cell_length_c     9.19755
_cell_angle_alpha  109.78118
_cell_angle_beta   106.21218
_cell_angle_gamma  100.77073
_cell_volume       449.86541
_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 0.35951 0.72005 0.61561 1.00000
  Ta2 Ta 0.12433 0.31958 0.43909 1.00000
  Ta3 Ta 0.08684 0.99368 0.60096 1.00000
  Ta4 Ta 0.17767 0.02645 0.13919 1.00000
  Ta5 Ta 0.87471 0.90545 0.26868 1.00000
  Ta6 Ta 0.86695 0.90671 0.78252 1.00000
  Ta7 Ta 0.36475 0.72954 0.11398 1.00000
  Ta8 Ta 0.66308 0.83769 0.45774 1.00000
  Ta9 Ta 0.62047 0.48920 0.62103 1.00000
  Ta10 Ta 0.07469 0.61376 0.25894 1.00000
  Ta11 Ta 0.91235 0.60967 0.93595 1.00000
  Ta12 Ta 0.63196 0.48936 0.10698 1.00000
  Ta13 Ta 0.62397 0.16023 0.27392 1.00000
  Ta14 Ta 0.11815 0.31739 0.95742 1.00000
  Ta15 Ta 0.36473 0.06839 0.93261 1.00000
  Ta16 Ta 0.87375 0.25464 0.61745 1.00000
  Ta17 Ta 0.59920 0.81909 0.94443 1.00000
  Ta18 Ta 0.66507 0.18076 0.81043 1.00000
  Ta19 Ta 0.88116 0.57687 0.46743 1.00000
  Ta20 Ta 0.35512 0.42485 0.78450 1.00000
  Ta21 Ta 0.39843 0.42288 0.29162 1.00000
  Ta22 Ta 0.38559 0.07876 0.45452 1.00000
  O1 O 0.89276 0.91097 0.02666 1.00000
  O2 O 0.37636 0.03858 0.68157 1.00000
  O3 O 0.87193 0.39022 0.03470 1.00000
  O4 O 0.36613 0.75230 0.38137 1.00000

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