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BeAs2Pb

Alexandria ALEX

Alex-ID: agm002138564 · 空间群: I-42d (#122)

基础信息

化学式
BeAs2Pb
Alex-ID
agm002138564
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
191.32
ų
晶胞参数 a
5.7398
Å
晶胞参数 b
5.7398
Å
晶胞参数 c
7.0849
Å
α 角
113.90
°
β 角
113.90
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BeAs2Pb
Pb
2.00 · 25.0%
Be
2.00 · 25.0%
As
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0597
eV/atom
形成能
-0.0251
eV/atom
校正后总能量
-33.6681
eV
原始总能量
-33.6681
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0204
eV
费米能级态密度
0.0650
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7_spg122

分解产物

As2Pb3 Be3As2 As

计算时间

2018-05-27 05:06:28

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: agm002138564).

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 agm002138564
data_agm002138564
_cell_length_a     5.73983
_cell_length_b     5.73983
_cell_length_c     7.08489
_cell_angle_alpha  113.89586
_cell_angle_beta   113.89586
_cell_angle_gamma  90.00000
_cell_volume       191.31958
_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
  Pb1 Pb 0.25000 0.75000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.75000 0.25000 0.50000 1.00000
  As1 As 0.44685 0.37500 0.25000 1.00000
  As2 As 0.62500 0.19685 0.75000 1.00000
  As3 As 0.80315 0.87500 0.25000 1.00000
  As4 As 0.12500 0.55315 0.75000 1.00000
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