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TaAl2H8Au

Alexandria ALEX

Alex-ID: agm007203033 · 空间群: C2/m (#12)

基础信息

化学式
TaAl2H8Au
Alex-ID
agm007203033
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
105.67
ų
晶胞参数 a
4.6272
Å
晶胞参数 b
4.6354
Å
晶胞参数 c
6.1383
Å
α 角
114.43
°
β 角
91.26
°
γ 角
114.86
°

组成

元素组成(原子分数)
组成信息
化学式
TaAl2H8Au
Ta
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%
Au
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.3054
eV/atom
形成能
0.1387
eV/atom
校正后总能量
-46.8747
eV
原始总能量
-46.8747
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1041
eV
费米能级态密度
2.6953
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1157_spg2

分解产物

TaH5 AlH9 AlAu Al2Au

计算时间

2024-01-28 09:33:15.798801

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: agm007203033).

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 agm007203033
data_agm007203033
_cell_length_a     4.62723
_cell_length_b     4.63536
_cell_length_c     6.13831
_cell_angle_alpha  114.42642
_cell_angle_beta   91.26094
_cell_angle_gamma  114.85785
_cell_volume       105.66916
_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 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.47496 0.28115 0.75722 1.00000
  Al2 Al 0.52504 0.71885 0.24278 1.00000
  H1 H 0.75778 0.10489 0.86199 1.00000
  H2 H 0.55878 0.32625 0.49559 1.00000
  H3 H 0.24222 0.89511 0.13801 1.00000
  H4 H 0.75441 0.48195 0.23662 1.00000
  H5 H 0.24559 0.51805 0.76338 1.00000
  H6 H 0.16610 0.93699 0.49749 1.00000
  H7 H 0.83390 0.06301 0.50251 1.00000
  H8 H 0.44122 0.67375 0.50441 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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