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Ba5As2Pb

Alexandria ALEX

Alex-ID: agm078075656 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Ba5As2Pb
Alex-ID
agm078075656
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
659.85
ų
晶胞参数 a
10.2964
Å
晶胞参数 b
10.2964
Å
晶胞参数 c
10.2964
Å
α 角
127.91
°
β 角
127.91
°
γ 角
76.77
°

组成

元素组成（原子分数）
组成信息
化学式
Ba5As2Pb
Ba
10.00 · 62.5%
As
4.00 · 25.0%
Pb
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0014
eV/atom
形成能
-0.8777
eV/atom
校正后总能量
-59.2857
eV
原始总能量
-59.2857
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0723
eV
费米能级态密度
3.1251
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_671_spg140

分解产物

Ba2Pb Ba20As13 BaPb

计算时间

2025-01-08 23:26:57

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: agm078075656).

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 agm078075656
data_agm078075656
_cell_length_a     10.29640
_cell_length_b     10.29640
_cell_length_c     10.29640
_cell_angle_alpha  127.90893
_cell_angle_beta   127.90893
_cell_angle_gamma  76.77260
_cell_volume       659.84586
_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
  Ba1 Ba 0.47315 0.29034 0.50000 1.00000
  Ba2 Ba 0.52685 0.70966 0.50000 1.00000
  Ba3 Ba 0.29034 0.79034 0.81718 1.00000
  Ba4 Ba 0.70966 0.20966 0.18282 1.00000
  Ba5 Ba 0.79034 0.97315 0.50000 1.00000
  Ba6 Ba 0.20966 0.02685 0.50000 1.00000
  Ba7 Ba 0.97315 0.47315 0.18282 1.00000
  Ba8 Ba 0.02685 0.52685 0.81718 1.00000
  Ba9 Ba 0.00000 0.00000 0.00000 1.00000
  Ba10 Ba 0.50000 0.50000 0.00000 1.00000
  As1 As 0.84699 0.65301 0.50000 1.00000
  As2 As 0.15301 0.34699 0.50000 1.00000
  As3 As 0.65301 0.15301 0.80603 1.00000
  As4 As 0.34699 0.84699 0.19397 1.00000
  Pb1 Pb 0.25000 0.25000 0.00000 1.00000
  Pb2 Pb 0.75000 0.75000 0.00000 1.00000
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