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ThH7Au2

Alexandria ALEX

Alex-ID: agm006436742 · 空间群: P-1 (#2)

基础信息

化学式
ThH7Au2
Alex-ID
agm006436742
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
111.91
ų
晶胞参数 a
3.7096
Å
晶胞参数 b
4.2490
Å
晶胞参数 c
8.1404
Å
α 角
76.01
°
β 角
79.75
°
γ 角
64.43
°

组成

元素组成(原子分数)
组成信息
化学式
ThH7Au2
Th
1.00 · 10.0%
H
7.00 · 70.0%
Au
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1857
eV/atom
形成能
-0.1082
eV/atom
校正后总能量
-37.7371
eV
原始总能量
-37.7371
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
1.5486
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_395_spg2

分解产物

H6Au Th4H15 Th14Au51

计算时间

2024-08-14 06:41:21.202955

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: agm006436742).

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 agm006436742
data_agm006436742
_cell_length_a     3.70957
_cell_length_b     4.24899
_cell_length_c     8.14040
_cell_angle_alpha  76.00700
_cell_angle_beta   79.74671
_cell_angle_gamma  64.43356
_cell_volume       111.91219
_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
  Th1 Th 0.00014 0.99995 0.99997 1.00000
  H1 H 0.69866 0.64810 0.94491 1.00000
  H2 H 0.30151 0.35195 0.05508 1.00000
  H3 H 0.15730 0.96056 0.65596 1.00000
  H4 H 0.84285 0.03949 0.34409 1.00000
  H5 H 0.54227 0.08260 0.79339 1.00000
  H6 H 0.45787 0.91741 0.20662 1.00000
  H7 H 0.49930 0.49993 0.49997 1.00000
  Au1 Au 0.35337 0.52702 0.71581 1.00000
  Au2 Au 0.64673 0.47299 0.28420 1.00000
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