导航

HEAS Data Platform · 材料科学计算数据库

Ta2AgH6

Alexandria ALEX

Alex-ID: agm097655053 · 空间群: Pm (#6)

基础信息

化学式
Ta2AgH6
Alex-ID
agm097655053
元素数
3
位点数
9
空间群
Pm (#6)
晶系
monoclinic
体积
74.29
ų
晶胞参数 a
2.9790
Å
晶胞参数 b
2.9663
Å
晶胞参数 c
8.5047
Å
α 角
90.00
°
β 角
98.69
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2AgH6
Ta
2.00 · 22.2%
Ag
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1863
eV/atom
形成能
0.0467
eV/atom
校正后总能量
-45.5750
eV
原始总能量
-45.5750
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
3.7051
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_6291_spg1

分解产物

TaH5 TaH2 Ag

计算时间

2025-04-29 17:07:38

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: agm097655053).

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 agm097655053
data_agm097655053
_cell_length_a     2.97899
_cell_length_b     2.96634
_cell_length_c     8.50474
_cell_angle_alpha  90.00000
_cell_angle_beta   98.68544
_cell_angle_gamma  90.00000
_cell_volume       74.29174
_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
  Ta1 Ta 0.07182 0.50000 0.96184 1.00000
  Ta2 Ta 0.91511 0.50000 0.60976 1.00000
  Ag1 Ag 0.30601 0.00000 0.34361 1.00000
  H1 H 0.55672 0.00000 0.94521 1.00000
  H2 H 0.41081 0.00000 0.60425 1.00000
  H3 H 0.63279 0.50000 0.10716 1.00000
  H4 H 0.49136 0.50000 0.78234 1.00000
  H5 H 0.12572 0.00000 0.11137 1.00000
  H6 H 0.98966 0.00000 0.78446 1.00000
获取直接链接