导航

HEAS Data Platform · 材料科学计算数据库

TiAg(H4Au)2

Alexandria ALEX

Alex-ID: agm007202399 · 空间群: P-1 (#2)

基础信息

化学式
TiAg(H4Au)2
Alex-ID
agm007202399
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
121.92
ų
晶胞参数 a
3.5619
Å
晶胞参数 b
6.2292
Å
晶胞参数 c
6.1727
Å
α 角
112.98
°
β 角
98.89
°
γ 角
75.70
°

组成

元素组成(原子分数)
组成信息
化学式
TiAg(H4Au)2
Ti
1.00 · 8.3%
Ag
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2806
eV/atom
形成能
0.1094
eV/atom
校正后总能量
-41.9054
eV
原始总能量
-41.9054
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.7983
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_375_spg2

分解产物

AgAu TiH2 H6Au

计算时间

2024-01-28 18:05:34.170186

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: agm007202399).

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 agm007202399
data_agm007202399
_cell_length_a     3.56185
_cell_length_b     6.22918
_cell_length_c     6.17271
_cell_angle_alpha  112.97833
_cell_angle_beta   98.88550
_cell_angle_gamma  75.69500
_cell_volume       121.92136
_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 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00448 0.90803 0.67237 1.00000
  H2 H 0.93826 0.55826 0.86839 1.00000
  H3 H 0.99552 0.09197 0.32763 1.00000
  H4 H 0.48106 0.31034 0.61787 1.00000
  H5 H 0.51894 0.68966 0.38213 1.00000
  H6 H 0.53880 0.18764 0.98140 1.00000
  H7 H 0.46120 0.81236 0.01860 1.00000
  H8 H 0.06174 0.44174 0.13161 1.00000
  Au1 Au 0.02329 0.69184 0.40027 1.00000
  Au2 Au 0.97671 0.30816 0.59973 1.00000
获取直接链接