Ta2CoO6

Alexandria ALEX

Alex-ID: agm097581388 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Ta2CoO6

Alex-ID

agm097581388

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

120.85

Å³

晶胞参数 a

3.9267

晶胞参数 b

3.8109

晶胞参数 c

8.3298

α 角

89.97

β 角

104.18

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ta2CoO6

2.00 · 22.2%

1.00 · 11.1%

6.00 · 66.7%

能量与稳定性

凸包上方能量

0.0801

eV/atom

形成能

-2.8509

eV/atom

校正后总能量

-86.2367

原始总能量

-80.1490

电子结构

间接带隙

1.9735

直接带隙

2.0487

费米能级态密度

0.0000

总磁矩

3.0175

μB

其他信息

原型 ID

AB2C6_820_spg12

分解产物

Ta2CoO6

计算时间

2025-04-07 04:01:48

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: agm097581388).

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

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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 agm097581388
data_agm097581388
_cell_length_a     3.92666
_cell_length_b     3.81087
_cell_length_c     8.32980
_cell_angle_alpha  89.97480
_cell_angle_beta   104.17551
_cell_angle_gamma  89.99887
_cell_volume       120.85130
_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 0.96449 0.27750 0.81183 1.00000
  Ta2 Ta 0.73872 0.77783 0.45965 1.00000
  Co1 Co 0.62730 0.27844 0.11611 1.00000
  O1 O 0.07594 0.27818 0.04722 1.00000
  O2 O 0.26465 0.77770 0.47537 1.00000
  O3 O 0.80057 0.27772 0.53386 1.00000
  O4 O 0.91760 0.77746 0.74628 1.00000
  O5 O 0.64331 0.77819 0.22685 1.00000
  O6 O 0.46742 0.27698 0.83283 1.00000

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