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Be6Au5

Alexandria ALEX

Alex-ID: agm005537501 · 空间群: Cmmm (#65)

基础信息

化学式
Be6Au5
Alex-ID
agm005537501
元素数
2
位点数
11
空间群
Cmmm (#65)
晶系
orthorhombic
体积
146.11
ų
晶胞参数 a
4.0613
Å
晶胞参数 b
5.8511
Å
晶胞参数 c
6.4753
Å
α 角
90.00
°
β 角
71.72
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Be6Au5
Be
6.00 · 54.5%
Au
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0735
eV/atom
形成能
-0.0588
eV/atom
校正后总能量
-39.3910
eV
原始总能量
-39.3910
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
2.6094
总磁矩
0.0000
μB

其他信息

原型 ID

A5B6_82_spg65

分解产物

Be5Au BeAu

计算时间

2023-05-28 20:26:51.035890

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: agm005537501).

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 agm005537501
data_agm005537501
_cell_length_a     4.06126
_cell_length_b     5.85114
_cell_length_c     6.47527
_cell_angle_alpha  89.99868
_cell_angle_beta   71.72495
_cell_angle_gamma  90.00000
_cell_volume       146.11074
_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
  Be1 Be 0.50000 0.22369 0.00000 1.00000
  Be2 Be 0.50000 0.77631 1.00000 1.00000
  Be3 Be 0.14497 0.22294 0.71005 1.00000
  Be4 Be 0.14497 0.77707 0.71005 1.00000
  Be5 Be 0.85503 0.77706 0.28995 1.00000
  Be6 Be 0.85503 0.22293 0.28995 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.33516 0.99999 0.32971 1.00000
  Au3 Au 0.66484 0.00001 0.67029 1.00000
  Au4 Au 0.67033 0.50001 0.65932 1.00000
  Au5 Au 0.32967 0.49999 0.34068 1.00000
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