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TiZn(SbO3)2

Alexandria ALEX

Alex-ID: agm002175331 · 空间群: P1 (#1)

基础信息

化学式
TiZn(SbO3)2
Alex-ID
agm002175331
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
143.94
ų
晶胞参数 a
5.4439
Å
晶胞参数 b
5.4847
Å
晶胞参数 c
6.0525
Å
α 角
117.64
°
β 角
113.19
°
γ 角
89.25
°

组成

元素组成(原子分数)
组成信息
化学式
TiZn(SbO3)2
Sb
2.00 · 20.0%
Zn
1.00 · 10.0%
O
6.00 · 60.0%
Ti
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0541
eV/atom
形成能
-2.2326
eV/atom
校正后总能量
-69.4932
eV
原始总能量
-65.2794
eV

电子结构

间接带隙
2.6775
eV
直接带隙
2.6944
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_39_spg8

分解产物

Ti3Zn2O8 Sb2O3 ZnO

计算时间

2018-06-09 11:24:46

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: agm002175331).

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 agm002175331
data_agm002175331
_cell_length_a     5.44392
_cell_length_b     5.48467
_cell_length_c     6.05250
_cell_angle_alpha  117.63525
_cell_angle_beta   113.19392
_cell_angle_gamma  89.24706
_cell_volume       143.93523
_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
  Sb1 Sb 0.93323 0.44094 0.99957 1.00000
  Sb2 Sb 0.41065 0.04621 0.00524 1.00000
  Zn1 Zn 0.28177 0.30196 0.56764 1.00000
  O1 O 0.12515 0.16003 0.16698 1.00000
  O2 O 0.64760 0.55140 0.22098 1.00000
  O3 O 0.64807 0.55439 0.69840 1.00000
  O4 O 0.62137 0.08655 0.72736 1.00000
  O5 O 0.10936 0.14349 0.72959 1.00000
  O6 O 0.14062 0.66554 0.71207 1.00000
  Ti1 Ti 0.79319 0.76034 0.59398 1.00000
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