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ErSc2(H4Au)3

Alexandria ALEX

Alex-ID: agm006702902 · 空间群: P-1 (#2)

基础信息

化学式
ErSc2(H4Au)3
Alex-ID
agm006702902
元素数
4
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
179.75
ų
晶胞参数 a
5.4162
Å
晶胞参数 b
6.4871
Å
晶胞参数 c
6.9727
Å
α 角
121.94
°
β 角
112.30
°
γ 角
94.50
°

组成

元素组成(原子分数)
组成信息
化学式
ErSc2(H4Au)3
Er
1.00 · 5.6%
Sc
2.00 · 11.1%
H
12.00 · 66.7%
Au
3.00 · 16.7%

能量与稳定性

凸包上方能量
0.1949
eV/atom
形成能
-0.2575
eV/atom
校正后总能量
-70.5700
eV
原始总能量
-70.5700
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2494
eV
费米能级态密度
1.4146
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_299_spg8

分解产物

ScH3 ScAu4 ErH3 H6Au

计算时间

2025-04-29 15:44:38

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: agm006702902).

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 agm006702902
data_agm006702902
_cell_length_a     5.41620
_cell_length_b     6.48712
_cell_length_c     6.97267
_cell_angle_alpha  121.94388
_cell_angle_beta   112.30444
_cell_angle_gamma  94.50292
_cell_volume       179.75061
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.34153 0.51532 0.66163 1.00000
  Sc2 Sc 0.65847 0.48468 0.33837 1.00000
  H1 H 0.39457 0.14902 0.03768 1.00000
  H2 H 0.56820 0.81326 0.60570 1.00000
  H3 H 0.28893 0.41417 0.32231 1.00000
  H4 H 0.71818 0.72927 0.23385 1.00000
  H5 H 0.06377 0.72144 0.65086 1.00000
  H6 H 0.79573 0.31558 0.02700 1.00000
  H7 H 0.60543 0.85098 0.96232 1.00000
  H8 H 0.43180 0.18674 0.39430 1.00000
  H9 H 0.71107 0.58583 0.67769 1.00000
  H10 H 0.28182 0.27073 0.76615 1.00000
  H11 H 0.93623 0.27856 0.34914 1.00000
  H12 H 0.20427 0.68442 0.97300 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.50000 0.00000 0.50000 1.00000
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