导航

HEAS Data Platform · 材料科学计算数据库

Be5Zn4

Alexandria ALEX

Alex-ID: agm005503012 · 空间群: I4/mmm (#139)

基础信息

化学式
Be5Zn4
Alex-ID
agm005503012
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
99.70
ų
晶胞参数 a
5.6002
Å
晶胞参数 b
5.6002
Å
晶胞参数 c
5.6002
Å
α 角
95.70
°
β 角
95.70
°
γ 角
143.26
°

组成

元素组成(原子分数)
组成信息
化学式
Be5Zn4
Be
5.00 · 55.6%
Zn
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1959
eV/atom
形成能
0.1959
eV/atom
校正后总能量
-21.9805
eV
原始总能量
-21.9805
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0572
eV
费米能级态密度
1.5991
总磁矩
0.0000
μB

其他信息

原型 ID

A4B5_4_spg139

分解产物

Zn Be

计算时间

2023-03-19 11:56:51.551276

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: agm005503012).

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 agm005503012
data_agm005503012
_cell_length_a     5.60021
_cell_length_b     5.60021
_cell_length_c     5.60021
_cell_angle_alpha  95.69919
_cell_angle_beta   95.69919
_cell_angle_gamma  143.26292
_cell_volume       99.70282
_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 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.65376 0.34624 0.00000 1.00000
  Be3 Be 0.34624 0.65376 0.00000 1.00000
  Be4 Be 0.34624 0.34624 0.69248 1.00000
  Be5 Be 0.65376 0.65376 0.30752 1.00000
  Zn1 Zn 0.68683 0.00000 0.68683 1.00000
  Zn2 Zn 0.31317 0.00000 0.31317 1.00000
  Zn3 Zn 0.00000 0.31317 0.31317 1.00000
  Zn4 Zn 0.00000 0.68683 0.68683 1.00000
获取直接链接