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TaCo2AgO5

Alexandria ALEX

Alex-ID: agm005177791 · 空间群: Immm (#71)

基础信息

化学式
TaCo2AgO5
Alex-ID
agm005177791
元素数
4
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
113.53
ų
晶胞参数 a
4.1088
Å
晶胞参数 b
5.6755
Å
晶胞参数 c
5.9980
Å
α 角
118.24
°
β 角
110.03
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TaCo2AgO5
Ta
1.00 · 11.1%
Co
2.00 · 22.2%
Ag
1.00 · 11.1%
O
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.3287
eV/atom
形成能
-1.6802
eV/atom
校正后总能量
-68.8644
eV
原始总能量
-61.6049
eV

电子结构

间接带隙
0.3667
eV
直接带隙
0.7929
eV
费米能级态密度
0.0023
总磁矩
6.0000
μB

其他信息

原型 ID

ABC2D5_40_spg71

分解产物

Ta2CoO6 Co3O4 Ag

计算时间

2023-01-17 09:29:47.280902

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: agm005177791).

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 agm005177791
data_agm005177791
_cell_length_a     4.10883
_cell_length_b     5.67555
_cell_length_c     5.99801
_cell_angle_alpha  118.23696
_cell_angle_beta   110.03024
_cell_angle_gamma  90.00000
_cell_volume       113.53323
_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 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.22932 0.22932 0.45864 1.00000
  Co2 Co 0.77068 0.77068 0.54136 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  O1 O 0.64553 0.90604 0.29107 1.00000
  O2 O 0.35447 0.09396 0.70893 1.00000
  O3 O 0.35447 0.61497 0.70893 1.00000
  O4 O 0.64553 0.38503 0.29107 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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