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Ta2Si(H4Pd)3

Alexandria ALEX

Alex-ID: agm006604685 · 空间群: P1 (#1)

基础信息

化学式
Ta2Si(H4Pd)3
Alex-ID
agm006604685
元素数
4
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
160.01
ų
晶胞参数 a
5.2771
Å
晶胞参数 b
5.1955
Å
晶胞参数 c
7.3444
Å
α 角
75.22
°
β 角
76.33
°
γ 角
55.84
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2Si(H4Pd)3
Ta
2.00 · 11.1%
Si
1.00 · 5.6%
H
12.00 · 66.7%
Pd
3.00 · 16.7%

能量与稳定性

凸包上方能量
0.1138
eV/atom
形成能
-0.1190
eV/atom
校正后总能量
-85.7257
eV
原始总能量
-85.7257
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2228
eV
费米能级态密度
2.6064
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_731_spg1

分解产物

SiPd2 SiH20 TaPd3 TaH2

计算时间

2025-05-26 17:45:49

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: agm006604685).

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 agm006604685
data_agm006604685
_cell_length_a     5.27712
_cell_length_b     5.19550
_cell_length_c     7.34443
_cell_angle_alpha  75.22204
_cell_angle_beta   76.32982
_cell_angle_gamma  55.83592
_cell_volume       160.00947
_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 0.19789 0.14383 0.52771 1.00000
  Ta2 Ta 0.04045 0.78903 0.37270 1.00000
  Si1 Si 0.88820 0.35404 0.89078 1.00000
  H1 H 0.62873 0.97957 0.49963 1.00000
  H2 H 0.17478 0.39665 0.27801 1.00000
  H3 H 0.92052 0.21403 0.36889 1.00000
  H4 H 0.47139 0.17056 0.93627 1.00000
  H5 H 0.83941 0.26842 0.70314 1.00000
  H6 H 0.79283 0.86596 0.18816 1.00000
  H7 H 0.34065 0.42045 0.51617 1.00000
  H8 H 0.86407 0.55192 0.49968 1.00000
  H9 H 0.98933 0.88954 0.61708 1.00000
  H10 H 0.37589 0.81524 0.38557 1.00000
  H11 H 0.37455 0.70868 0.17018 1.00000
  H12 H 0.42358 0.77109 0.71459 1.00000
  Pd1 Pd 0.55354 0.27038 0.13192 1.00000
  Pd2 Pd 0.23879 0.51613 0.76887 1.00000
  Pd3 Pd 0.38540 0.87448 0.93066 1.00000
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