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TiTlAu

Alexandria ALEX

Alex-ID: agm003149727 · 空间群: C2/m (#12)

基础信息

化学式
TiTlAu
Alex-ID
agm003149727
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
124.37
ų
晶胞参数 a
6.3769
Å
晶胞参数 b
3.1938
Å
晶胞参数 c
6.9924
Å
α 角
90.00
°
β 角
65.31
°
γ 角
75.49
°

组成

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

能量与稳定性

凸包上方能量
0.2407
eV/atom
形成能
-0.0391
eV/atom
校正后总能量
-27.3115
eV
原始总能量
-27.3115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0177
eV
费米能级态密度
3.0252
总磁矩
0.0002
μB

其他信息

原型 ID

ABC_232_spg12

分解产物

Tl TiAu

计算时间

2015-04-28 09:05:49

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: agm003149727).

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 agm003149727
data_agm003149727
_cell_length_a     6.37690
_cell_length_b     3.19376
_cell_length_c     6.99241
_cell_angle_alpha  90.00149
_cell_angle_beta   65.31062
_cell_angle_gamma  75.48818
_cell_volume       124.37267
_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 0.17550 0.91973 0.34569 1.00000
  Tl2 Tl 0.57577 0.22077 0.53662 1.00000
  Au1 Au 0.55733 0.22933 0.98039 1.00000
  Au2 Au 0.19403 0.91089 0.90192 1.00000
  Ti1 Ti 0.94246 0.53636 0.73738 1.00000
  Ti2 Ti 0.80892 0.60374 0.14491 1.00000
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