导航

HEAS Data Platform · 材料科学计算数据库

Zn2InTcO6

Alexandria ALEX

Alex-ID: agm004976321 · 空间群: C2/c (#15)

基础信息

化学式
Zn2InTcO6
Alex-ID
agm004976321
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
270.45
ų
晶胞参数 a
7.9524
Å
晶胞参数 b
6.4408
Å
晶胞参数 c
6.4408
Å
α 角
62.17
°
β 角
71.27
°
γ 角
71.27
°

组成

元素组成(原子分数)
组成信息
化学式
Zn2InTcO6
Zn
4.00 · 20.0%
In
2.00 · 10.0%
Tc
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1837
eV/atom
形成能
-1.6874
eV/atom
校正后总能量
-124.6301
eV
原始总能量
-116.2026
eV

电子结构

间接带隙
0.2607
eV
直接带隙
0.4055
eV
费米能级态密度
0.9226
总磁矩
0.0223
μB

其他信息

原型 ID

ABC2D6_1989_spg15

分解产物

In(TcO4)3 In2O3 ZnO TcO2

计算时间

2023-01-15 09:47:20.847889

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: agm004976321).

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 agm004976321
data_agm004976321
_cell_length_a     7.95240
_cell_length_b     6.44081
_cell_length_c     6.44081
_cell_angle_alpha  62.16505
_cell_angle_beta   71.27152
_cell_angle_gamma  71.27152
_cell_volume       270.44864
_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
  Zn1 Zn 0.40680 0.70090 0.66719 1.00000
  Zn2 Zn 0.09320 0.33281 0.29910 1.00000
  Zn3 Zn 0.59320 0.29910 0.33281 1.00000
  Zn4 Zn 0.90680 0.66719 0.70090 1.00000
  In1 In 0.25000 0.75052 0.24948 1.00000
  In2 In 0.75000 0.24948 0.75052 1.00000
  Tc1 Tc 0.25000 0.23568 0.76432 1.00000
  Tc2 Tc 0.75000 0.76432 0.23568 1.00000
  O1 O 0.30885 0.89254 0.85822 1.00000
  O2 O 0.19115 0.14178 0.10746 1.00000
  O3 O 0.69115 0.10746 0.14178 1.00000
  O4 O 0.80885 0.85822 0.89254 1.00000
  O5 O 0.51935 0.71464 0.30140 1.00000
  O6 O 0.98065 0.69860 0.28536 1.00000
  O7 O 0.48065 0.28536 0.69860 1.00000
  O8 O 0.01935 0.30140 0.71464 1.00000
  O9 O 0.18018 0.63872 0.64223 1.00000
  O10 O 0.31982 0.35777 0.36128 1.00000
  O11 O 0.81982 0.36128 0.35777 1.00000
  O12 O 0.68018 0.64223 0.63872 1.00000
获取直接链接