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Sc2CuH6Au

Alexandria ALEX

Alex-ID: agm007408013 · 空间群: P1 (#1)

基础信息

化学式
Sc2CuH6Au
Alex-ID
agm007408013
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
99.93
ų
晶胞参数 a
4.3735
Å
晶胞参数 b
5.4121
Å
晶胞参数 c
5.0741
Å
α 角
108.71
°
β 角
117.22
°
γ 角
89.08
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2CuH6Au
Sc
2.00 · 20.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1838
eV/atom
形成能
-0.3237
eV/atom
校正后总能量
-42.7762
eV
原始总能量
-42.7762
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.5186
eV
费米能级态密度
0.3647
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_17_spg2

分解产物

ScH3 CuH4 ScAu4 Cu

计算时间

2025-05-27 05:04:04

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: agm007408013).

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 agm007408013
data_agm007408013
_cell_length_a     4.37352
_cell_length_b     5.41207
_cell_length_c     5.07408
_cell_angle_alpha  108.70778
_cell_angle_beta   117.22009
_cell_angle_gamma  89.08489
_cell_volume       99.93308
_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
  Sc1 Sc 0.80890 0.32229 0.61959 1.00000
  Sc2 Sc 0.33820 0.87873 0.63889 1.00000
  Cu1 Cu 0.06315 0.06392 0.11320 1.00000
  H1 H 0.79579 0.71201 0.93256 1.00000
  H2 H 0.52812 0.56764 0.39950 1.00000
  H3 H 0.20250 0.17564 0.90283 1.00000
  H4 H 0.71296 0.19546 0.91232 1.00000
  H5 H 0.24727 0.21462 0.50075 1.00000
  H6 H 0.19878 0.61174 0.77873 1.00000
  Au1 Au 0.60331 0.76189 0.19958 1.00000
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