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Ti2ZnO4

Alexandria ALEX

Alex-ID: agm005232106 · 空间群: Cmcm (#63)

基础信息

化学式
Ti2ZnO4
Alex-ID
agm005232106
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
141.75
ų
晶胞参数 a
5.0288
Å
晶胞参数 b
5.0288
Å
晶胞参数 c
10.1422
Å
α 角
90.00
°
β 角
90.00
°
γ 角
146.45
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2ZnO4
Ti
4.00 · 28.6%
Zn
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2159
eV/atom
形成能
-2.7871
eV/atom
校正后总能量
-112.8218
eV
原始总能量
-107.2035
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0064
eV
费米能级态密度
4.8935
总磁矩
-0.0002
μB

其他信息

原型 ID

AB2C4_20_spg63

分解产物

TiO2 Zn

计算时间

2023-05-06 19:17:16.718276

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: agm005232106).

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 agm005232106
data_agm005232106
_cell_length_a     5.02885
_cell_length_b     5.02885
_cell_length_c     10.14221
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.44946
_cell_volume       141.75470
_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
  Ti1 Ti 0.12764 0.87236 0.56963 1.00000
  Ti2 Ti 0.87236 0.12764 0.43037 1.00000
  Ti3 Ti 0.12764 0.87236 0.93037 1.00000
  Ti4 Ti 0.87236 0.12764 0.06963 1.00000
  Zn1 Zn 0.61893 0.38107 0.25000 1.00000
  Zn2 Zn 0.38107 0.61893 0.75000 1.00000
  O1 O 0.77421 0.22579 0.88546 1.00000
  O2 O 0.22579 0.77421 0.11454 1.00000
  O3 O 0.22579 0.77421 0.38546 1.00000
  O4 O 0.77421 0.22579 0.61454 1.00000
  O5 O 0.03579 0.96421 0.75000 1.00000
  O6 O 0.96421 0.03579 0.25000 1.00000
  O7 O 0.50000 0.50000 0.50000 1.00000
  O8 O 0.50000 0.50000 0.00000 1.00000
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