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Ta2Cu3SiH12

Alexandria ALEX

Alex-ID: agm006604635 · 空间群: R-3m (#166)

基础信息

化学式
Ta2Cu3SiH12
Alex-ID
agm006604635
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
133.56
ų
晶胞参数 a
7.2765
Å
晶胞参数 b
7.2765
Å
晶胞参数 c
7.2765
Å
α 角
38.41
°
β 角
38.41
°
γ 角
38.41
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2Cu3SiH12
Ta
2.00 · 11.1%
Cu
3.00 · 16.7%
Si
1.00 · 5.6%
H
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.4703
eV/atom
形成能
0.3202
eV/atom
校正后总能量
-74.7222
eV
原始总能量
-74.7222
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
5.1869
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_98_spg166

分解产物

TaH2 Ta2SiH SiH20 Cu

计算时间

2024-08-07 18:30:06.035298

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: agm006604635).

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 agm006604635
data_agm006604635
_cell_length_a     7.27653
_cell_length_b     7.27653
_cell_length_c     7.27653
_cell_angle_alpha  38.40518
_cell_angle_beta   38.40518
_cell_angle_gamma  38.40518
_cell_volume       133.56453
_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 0.37375 0.37375 0.37375 1.00000
  Ta2 Ta 0.62625 0.62625 0.62625 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.71804 0.22623 0.71804 1.00000
  H2 H 0.16209 0.55760 0.16209 1.00000
  H3 H 0.55760 0.16209 0.16209 1.00000
  H4 H 0.22623 0.71804 0.71804 1.00000
  H5 H 0.16209 0.16209 0.55760 1.00000
  H6 H 0.71804 0.71804 0.22623 1.00000
  H7 H 0.28196 0.77377 0.28196 1.00000
  H8 H 0.83791 0.44240 0.83791 1.00000
  H9 H 0.44240 0.83791 0.83791 1.00000
  H10 H 0.77377 0.28196 0.28196 1.00000
  H11 H 0.83791 0.83791 0.44240 1.00000
  H12 H 0.28196 0.28196 0.77377 1.00000
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