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AsIrPbO6

Alexandria ALEX

Alex-ID: agm065397647 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式
AsIrPbO6
Alex-ID
agm065397647
元素数
4
位点数
18
空间群
P-31c (#163)
晶系
trigonal
体积
249.29
ų
晶胞参数 a
5.1630
Å
晶胞参数 b
5.1630
Å
晶胞参数 c
10.7989
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
AsIrPbO6
As
2.00 · 11.1%
Ir
2.00 · 11.1%
Pb
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0240
eV/atom
形成能
-1.5001
eV/atom
校正后总能量
-120.9387
eV
原始总能量
-112.5112
eV

电子结构

间接带隙
0.0573
eV
直接带隙
0.0961
eV
费米能级态密度
6.9841
总磁矩
3.8303
μB

其他信息

原型 ID

ABCD6_32_spg182

分解产物

Ir2Pb2O7 As2PbO6 IrO3 IrO2

计算时间

2025-02-25 13:55:46

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: agm065397647).

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 agm065397647
data_agm065397647
_cell_length_a     5.16297
_cell_length_b     5.16297
_cell_length_c     10.79888
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       249.29179
_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
  As1 As 0.66667 0.33333 0.25000 1.00000
  As2 As 0.33333 0.66667 0.75000 1.00000
  Ir1 Ir 0.33333 0.66667 0.25000 1.00000
  Ir2 Ir 0.66667 0.33333 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.62593 0.61278 0.15082 1.00000
  O2 O 0.98685 0.37407 0.15082 1.00000
  O3 O 0.37407 0.98685 0.65082 1.00000
  O4 O 0.01315 0.62593 0.84918 1.00000
  O5 O 0.38722 0.37407 0.34918 1.00000
  O6 O 0.98685 0.61278 0.34918 1.00000
  O7 O 0.61278 0.98685 0.84918 1.00000
  O8 O 0.62593 0.01315 0.34918 1.00000
  O9 O 0.01315 0.38722 0.65082 1.00000
  O10 O 0.38722 0.01315 0.15082 1.00000
  O11 O 0.61278 0.62593 0.65082 1.00000
  O12 O 0.37407 0.38722 0.84918 1.00000
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