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Ba4IrPb

Alexandria ALEX

Alex-ID: agm005808836 · 空间群: C2/c (#15)

基础信息

化学式
Ba4IrPb
Alex-ID
agm005808836
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
492.69
ų
晶胞参数 a
6.9923
Å
晶胞参数 b
9.0118
Å
晶胞参数 c
9.0118
Å
α 角
113.49
°
β 角
100.24
°
γ 角
100.24
°

组成

元素组成(原子分数)
组成信息
化学式
Ba4IrPb
Ba
8.00 · 66.7%
Ir
2.00 · 16.7%
Pb
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0818
eV/atom
形成能
-0.2804
eV/atom
校正后总能量
-43.8849
eV
原始总能量
-43.8849
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0140
eV
费米能级态密度
9.0690
总磁矩
0.0015
μB

其他信息

原型 ID

ABC4_180_spg2

分解产物

Ba6Ir Ba2Pb BaIr

计算时间

2023-07-27 04:40:50.979926

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: agm005808836).

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 agm005808836
data_agm005808836
_cell_length_a     6.99225
_cell_length_b     9.01182
_cell_length_c     9.01183
_cell_angle_alpha  113.49362
_cell_angle_beta   100.23515
_cell_angle_gamma  100.23509
_cell_volume       492.68748
_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 0.88626 0.64122 0.78538 1.00000
  Ba2 Ba 0.04654 0.94678 0.27226 1.00000
  Ba3 Ba 0.61374 0.21462 0.35878 1.00000
  Ba4 Ba 0.45346 0.72774 0.05322 1.00000
  Ba5 Ba 0.54654 0.27226 0.94678 1.00000
  Ba6 Ba 0.38626 0.78538 0.64122 1.00000
  Ba7 Ba 0.95346 0.05322 0.72774 1.00000
  Ba8 Ba 0.11374 0.35878 0.21462 1.00000
  Ir1 Ir 0.25000 0.00010 0.99990 1.00000
  Ir2 Ir 0.75000 0.99990 0.00010 1.00000
  Pb1 Pb 0.75000 0.62996 0.37004 1.00000
  Pb2 Pb 0.25000 0.37004 0.62996 1.00000
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