Ti4ZnO6

Alexandria ALEX

Alex-ID: agm005287322 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Ti4ZnO6

Alex-ID

agm005287322

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

220.38

Å³

晶胞参数 a

5.1814

晶胞参数 b

5.1814

晶胞参数 c

15.1124

α 角

90.00

β 角

90.00

γ 角

147.10

组成

元素组成（原子分数）

组成信息

化学式

Ti4ZnO6

8.00 · 36.4%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.2452

eV/atom

形成能

-2.7601

eV/atom

校正后总能量

-185.9363

原始总能量

-177.5088

电子结构

间接带隙

0.0000

直接带隙

0.0456

费米能级态密度

8.4046

总磁矩

0.0016

μB

其他信息

原型 ID

AB4C6_36_spg63

分解产物

Ti2O3 Zn

计算时间

2023-05-09 04:29:13.357877

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: agm005287322).

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 agm005287322
data_agm005287322
_cell_length_a     5.18145
_cell_length_b     5.18145
_cell_length_c     15.11238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.10094
_cell_volume       220.37530
_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 0.14670 0.85330 0.54015 1.00000
  Ti2 Ti 0.60020 0.39980 0.13013 1.00000
  Ti3 Ti 0.85330 0.14670 0.45985 1.00000
  Ti4 Ti 0.39980 0.60020 0.86987 1.00000
  Ti5 Ti 0.14670 0.85330 0.95985 1.00000
  Ti6 Ti 0.85330 0.14670 0.04015 1.00000
  Ti7 Ti 0.39980 0.60020 0.63013 1.00000
  Ti8 Ti 0.60020 0.39980 0.36987 1.00000
  Zn1 Zn 0.34448 0.65552 0.25000 1.00000
  Zn2 Zn 0.65552 0.34448 0.75000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
  O3 O 0.95825 0.04175 0.34083 1.00000
  O4 O 0.04175 0.95825 0.65917 1.00000
  O5 O 0.04175 0.95825 0.84083 1.00000
  O6 O 0.95825 0.04175 0.15917 1.00000
  O7 O 0.23511 0.76489 0.40563 1.00000
  O8 O 0.76489 0.23511 0.59437 1.00000
  O9 O 0.76489 0.23511 0.90563 1.00000
  O10 O 0.23511 0.76489 0.09437 1.00000
  O11 O 0.69067 0.30933 0.25000 1.00000
  O12 O 0.30933 0.69067 0.75000 1.00000

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