导航

HEAS Data Platform · 材料科学计算数据库

ThCu2H4Au

Alexandria ALEX

Alex-ID: agm007491073 · 空间群: P1 (#1)

基础信息

化学式
ThCu2H4Au
Alex-ID
agm007491073
元素数
4
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
90.57
ų
晶胞参数 a
4.6466
Å
晶胞参数 b
4.2820
Å
晶胞参数 c
5.2607
Å
α 角
111.02
°
β 角
108.38
°
γ 角
94.39
°

组成

元素组成(原子分数)
组成信息
化学式
ThCu2H4Au
Th
1.00 · 12.5%
Cu
2.00 · 25.0%
H
4.00 · 50.0%
Au
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1569
eV/atom
形成能
-0.1954
eV/atom
校正后总能量
-33.5419
eV
原始总能量
-33.5419
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
1.5131
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_44_spg5

分解产物

CuH4 Th4H15 Th14Au51 Cu

计算时间

2025-05-26 22:15:10

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: agm007491073).

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 agm007491073
data_agm007491073
_cell_length_a     4.64662
_cell_length_b     4.28201
_cell_length_c     5.26072
_cell_angle_alpha  111.02282
_cell_angle_beta   108.38449
_cell_angle_gamma  94.39115
_cell_volume       90.56651
_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 0.58120 0.03256 0.13241 1.00000
  Cu1 Cu 0.95558 0.44742 0.92006 1.00000
  Cu2 Cu 0.91498 0.78817 0.60973 1.00000
  H1 H 0.33405 0.49942 0.11486 1.00000
  H2 H 0.66875 0.06057 0.64649 1.00000
  H3 H 0.02559 0.87962 0.98685 1.00000
  H4 H 0.82980 0.58855 0.22481 1.00000
  Au1 Au 0.30301 0.31663 0.59070 1.00000
获取直接链接