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TaAl2H7Au

Alexandria ALEX

Alex-ID: agm006749129 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
TaAl2H7Au
Alex-ID
agm006749129
元素数
4
位点数
11
空间群
I-4m2 (#119)
晶系
tetragonal
体积
100.84
ų
晶胞参数 a
8.8367
Å
晶胞参数 b
8.8367
Å
晶胞参数 c
8.8367
Å
α 角
157.52
°
β 角
157.52
°
γ 角
32.01
°

组成

元素组成（原子分数）
组成信息
化学式
TaAl2H7Au
Ta
1.00 · 9.1%
Al
2.00 · 18.2%
H
7.00 · 63.6%
Au
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.4766
eV/atom
形成能
0.2966
eV/atom
校正后总能量
-42.0367
eV
原始总能量
-42.0367
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
2.9260
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D7_26_spg119

分解产物

TaH5 AlH9 AlAu Al2Au

计算时间

2024-01-28 06:36:36.910225

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: agm006749129).

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 agm006749129
data_agm006749129
_cell_length_a     8.83674
_cell_length_b     8.83674
_cell_length_c     8.83674
_cell_angle_alpha  157.51624
_cell_angle_beta   157.51624
_cell_angle_gamma  32.00780
_cell_volume       100.83735
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.88840 0.88840 0.00000 1.00000
  Al2 Al 0.11160 0.11160 0.00000 1.00000
  H1 H 0.06297 0.56297 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
  H3 H 0.43703 0.93703 0.50000 1.00000
  H4 H 0.78276 0.78276 0.00000 1.00000
  H5 H 0.57569 0.07569 0.50000 1.00000
  H6 H 0.21724 0.21724 0.00000 1.00000
  H7 H 0.92431 0.42431 0.50000 1.00000
  Au1 Au 0.25000 0.75000 0.50000 1.00000
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