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Mn2IrPbO8

Alexandria ALEX

Alex-ID: agm004902136 · 空间群: Cmmm (#65)

基础信息

化学式
Mn2IrPbO8
Alex-ID
agm004902136
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
139.07
ų
晶胞参数 a
4.6226
Å
晶胞参数 b
4.6178
Å
晶胞参数 c
6.5151
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.72
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2IrPbO8
Mn
2.00 · 16.7%
Ir
1.00 · 8.3%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0507
eV/atom
形成能
-1.5078
eV/atom
校正后总能量
-88.6683
eV
原始总能量
-79.6883
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
5.5568
总磁矩
5.8816
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

MnIrO4 Ir(PbO3)2 MnO2

计算时间

2023-01-04 10:51:33.140589

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: agm004902136).

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 agm004902136
data_agm004902136
_cell_length_a     4.62258
_cell_length_b     4.61783
_cell_length_c     6.51514
_cell_angle_alpha  90.00006
_cell_angle_beta   90.00005
_cell_angle_gamma  89.71600
_cell_volume       139.07225
_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
  Mn1 Mn 0.50000 0.50000 0.75849 1.00000
  Mn2 Mn 0.50000 0.50000 0.24151 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.20133 0.79679 0.22526 1.00000
  O2 O 0.70182 0.70342 1.00000 1.00000
  O3 O 0.79868 0.20322 0.22526 1.00000
  O4 O 0.79867 0.20321 0.77474 1.00000
  O5 O 0.29818 0.29658 0.00000 1.00000
  O6 O 0.20132 0.79678 0.77474 1.00000
  O7 O 0.67394 0.67554 0.50000 1.00000
  O8 O 0.32606 0.32446 0.50000 1.00000
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