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ScBe2H8Au

Alexandria ALEX

Alex-ID: agm007382836 · 空间群: P-1 (#2)

基础信息

化学式
ScBe2H8Au
Alex-ID
agm007382836
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
111.63
ų
晶胞参数 a
4.8589
Å
晶胞参数 b
3.7408
Å
晶胞参数 c
6.5563
Å
α 角
89.68
°
β 角
91.90
°
γ 角
69.62
°

组成

元素组成(原子分数)
组成信息
化学式
ScBe2H8Au
Sc
1.00 · 8.3%
Be
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
0.1437
eV/atom
形成能
-0.1511
eV/atom
校正后总能量
-44.7921
eV
原始总能量
-44.7921
eV

电子结构

间接带隙
0.4203
eV
直接带隙
1.3450
eV
费米能级态密度
0.0883
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_287_spg2

分解产物

BeH2 ScH3 ScAu4 H6Au

计算时间

2024-02-08 05:33:31

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: agm007382836).

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 agm007382836
data_agm007382836
_cell_length_a     4.85892
_cell_length_b     3.74081
_cell_length_c     6.55632
_cell_angle_alpha  89.67506
_cell_angle_beta   91.90088
_cell_angle_gamma  69.62398
_cell_volume       111.63267
_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 0.00000 0.50000 0.50000 1.00000
  Be1 Be 0.62121 0.28507 0.72353 1.00000
  Be2 Be 0.37879 0.71493 0.27647 1.00000
  H1 H 0.81626 0.07216 0.56818 1.00000
  H2 H 0.66970 0.63519 0.69314 1.00000
  H3 H 0.18374 0.92784 0.43182 1.00000
  H4 H 0.63955 0.16158 0.94651 1.00000
  H5 H 0.36045 0.83842 0.05349 1.00000
  H6 H 0.32098 0.32141 0.70907 1.00000
  H7 H 0.67902 0.67859 0.29093 1.00000
  H8 H 0.33030 0.36481 0.30686 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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