导航

HEAS Data Platform · 材料科学计算数据库

BeZn3As5

Alexandria ALEX

Alex-ID: agm072285605 · 空间群: Cm (#8)

基础信息

化学式
BeZn3As5
Alex-ID
agm072285605
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
201.62
ų
晶胞参数 a
3.7848
Å
晶胞参数 b
6.9109
Å
晶胞参数 c
8.0896
Å
α 角
101.10
°
β 角
76.42
°
γ 角
90.07
°

组成

元素组成(原子分数)
组成信息
化学式
BeZn3As5
Be
1.00 · 11.1%
Zn
3.00 · 33.3%
As
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1307
eV/atom
形成能
-0.0205
eV/atom
校正后总能量
-30.9934
eV
原始总能量
-30.9934
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
1.6984
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_917_spg8

分解产物

Zn3As2 ZnAs2 Be3As2

计算时间

2024-09-23 15:54:30.688514

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: agm072285605).

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 agm072285605
data_agm072285605
_cell_length_a     3.78484
_cell_length_b     6.91085
_cell_length_c     8.08962
_cell_angle_alpha  101.10395
_cell_angle_beta   76.42420
_cell_angle_gamma  90.07326
_cell_volume       201.61943
_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 0.81364 0.90077 0.01488 1.00000
  Zn1 Zn 0.64005 0.98185 0.36035 1.00000
  Zn2 Zn 0.11742 0.58474 0.40440 1.00000
  Zn3 Zn 0.30091 0.46017 0.03877 1.00000
  As1 As 0.24413 0.81432 0.15272 1.00000
  As2 As 0.65279 0.33922 0.33251 1.00000
  As3 As 0.48335 0.99192 0.67350 1.00000
  As4 As 0.96222 0.76789 0.71457 1.00000
  As5 As 0.81163 0.23612 0.01675 1.00000
获取直接链接