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Ti2AgI8

Alexandria ALEX

Alex-ID: agm005994702 · 空间群: P1 (#1)

基础信息

化学式
Ti2AgI8
Alex-ID
agm005994702
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
579.34
ų
晶胞参数 a
9.0901
Å
晶胞参数 b
8.5558
Å
晶胞参数 c
10.1995
Å
α 角
132.14
°
β 角
99.62
°
γ 角
81.64
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2AgI8
Ti
2.00 · 18.2%
Ag
1.00 · 9.1%
I
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0659
eV/atom
形成能
-0.6095
eV/atom
校正后总能量
-37.7469
eV
原始总能量
-37.7469
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0409
eV
费米能级态密度
6.4300
总磁矩
1.0085
μB

其他信息

原型 ID

AB2C8_2337_spg1

分解产物

TiI4 Ag

计算时间

2023-10-02 01:37:12

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: agm005994702).

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 agm005994702
data_agm005994702
_cell_length_a     9.09012
_cell_length_b     8.55583
_cell_length_c     10.19947
_cell_angle_alpha  132.13877
_cell_angle_beta   99.61975
_cell_angle_gamma  81.63764
_cell_volume       579.33767
_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 0.21240 0.42935 0.73726 1.00000
  Ti2 Ti 0.80538 0.56823 0.23261 1.00000
  Ag1 Ag 0.93311 0.00509 0.17966 1.00000
  I1 I 0.61561 0.73963 0.46087 1.00000
  I2 I 0.40842 0.36152 0.54744 1.00000
  I3 I 0.73181 0.68802 0.04936 1.00000
  I4 I 0.94567 0.33685 0.55728 1.00000
  I5 I 0.20996 0.83547 0.02312 1.00000
  I6 I 0.27466 0.22228 0.84034 1.00000
  I7 I 0.07704 0.65659 0.36746 1.00000
  I8 I 0.78593 0.15698 0.00450 1.00000
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