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TiTlAg

Alexandria ALEX

Alex-ID: agm003149705 · 空间群: C2/m (#12)

基础信息

化学式
TiTlAg
Alex-ID
agm003149705
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
120.18
ų
晶胞参数 a
6.2141
Å
晶胞参数 b
3.2233
Å
晶胞参数 c
7.2763
Å
α 角
116.32
°
β 角
81.41
°
γ 角
75.02
°

组成

元素组成(原子分数)
组成信息
化学式
TiTlAg
Tl
2.00 · 33.3%
Ag
2.00 · 33.3%
Ti
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1875
eV/atom
形成能
0.1504
eV/atom
校正后总能量
-25.3227
eV
原始总能量
-25.3227
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0329
eV
费米能级态密度
4.7265
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_232_spg12

分解产物

Tl TiAg

计算时间

2015-04-28 13:55:33

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: agm003149705).

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 agm003149705
data_agm003149705
_cell_length_a     6.21410
_cell_length_b     3.22327
_cell_length_c     7.27626
_cell_angle_alpha  116.32032
_cell_angle_beta   81.40843
_cell_angle_gamma  75.01890
_cell_volume       120.18330
_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
  Tl1 Tl 0.76740 0.72738 0.64803 1.00000
  Tl2 Tl 0.15166 0.21261 0.82712 1.00000
  Ag1 Ag 0.43997 0.20014 0.45761 1.00000
  Ag2 Ag 0.47904 0.73999 0.01758 1.00000
  Ti1 Ti 0.11352 0.71372 0.30805 1.00000
  Ti2 Ti 0.80551 0.22633 0.16705 1.00000
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