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Be8AgAs6

Alexandria ALEX

Alex-ID: agm006044331 · 空间群: P6_3cm (#185)

Alexandria Database API

基础信息

化学式
Be8AgAs6
Alex-ID
agm006044331
元素数
3
位点数
30
空间群
P6_3cm (#185)
晶系
hexagonal
体积
468.40
ų
晶胞参数 a
6.5311
Å
晶胞参数 b
6.5311
Å
晶胞参数 c
12.6799
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Be8AgAs6
Be
16.00 · 53.3%
Ag
2.00 · 6.7%
As
12.00 · 40.0%

能量与稳定性

凸包上方能量
0.1617
eV/atom
形成能
0.0316
eV/atom
校正后总能量
-120.1685
eV
原始总能量
-120.1685
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
7.2589
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_10_spg185

分解产物

As Ag Be3As2

计算时间

2023-08-31 00:18:25.497492

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: agm006044331).

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 agm006044331
data_agm006044331
_cell_length_a     6.53112
_cell_length_b     6.53112
_cell_length_c     12.67986
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       468.40429
_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 0.66781 0.66781 0.27973 1.00000
  Be2 Be 0.66691 0.66691 0.62352 1.00000
  Be3 Be 0.33309 0.33309 0.12352 1.00000
  Be4 Be 0.33219 0.33219 0.77973 1.00000
  Be5 Be 0.66667 0.33333 0.87978 1.00000
  Be6 Be 0.66667 0.33333 0.37978 1.00000
  Be7 Be 0.33219 0.00000 0.27973 1.00000
  Be8 Be 0.33309 1.00000 0.62352 1.00000
  Be9 Be 0.66691 0.00000 0.12352 1.00000
  Be10 Be 0.00000 0.66781 0.77973 1.00000
  Be11 Be 0.66781 1.00000 0.77973 1.00000
  Be12 Be 1.00000 0.66691 0.12352 1.00000
  Be13 Be 0.33333 0.66667 0.37978 1.00000
  Be14 Be 0.33333 0.66667 0.87978 1.00000
  Be15 Be 0.00000 0.33309 0.62352 1.00000
  Be16 Be 1.00000 0.33219 0.27973 1.00000
  Ag1 Ag 0.00000 0.00000 0.51392 1.00000
  Ag2 Ag 0.00000 0.00000 0.01392 1.00000
  As1 As 0.61852 0.61852 0.45017 1.00000
  As2 As 0.38148 0.38148 0.95017 1.00000
  As3 As 0.66667 0.33333 0.69475 1.00000
  As4 As 0.00000 0.00000 0.72241 1.00000
  As5 As 0.00000 0.00000 0.22241 1.00000
  As6 As 0.66667 0.33333 0.19475 1.00000
  As7 As 0.38148 1.00000 0.45017 1.00000
  As8 As 1.00000 0.61852 0.95017 1.00000
  As9 As 0.61852 0.00000 0.95017 1.00000
  As10 As 0.33333 0.66667 0.19475 1.00000
  As11 As 0.33333 0.66667 0.69475 1.00000
  As12 As 0.00000 0.38148 0.45017 1.00000
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