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IrNO2

Alexandria ALEX

Alex-ID: agm005789720 · 空间群: P2_1/m (#11)

基础信息

化学式
IrNO2
Alex-ID
agm005789720
元素数
3
位点数
8
空间群
P2_1/m (#11)
晶系
monoclinic
体积
122.26
ų
晶胞参数 a
3.1686
Å
晶胞参数 b
5.4724
Å
晶胞参数 c
7.2890
Å
α 角
104.69
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
IrNO2
Ir
2.00 · 25.0%
N
2.00 · 25.0%
O
4.00 · 50.0%

能量与稳定性

凸包上方能量
1.4027
eV/atom
形成能
0.4695
eV/atom
校正后总能量
-49.7034
eV
原始总能量
-46.8943
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
4.2807
总磁矩
5.9514
μB

其他信息

原型 ID

ABC2_792_spg166

分解产物

N2 IrO2

计算时间

2023-07-13 04:37:03.155092

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: agm005789720).

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 agm005789720
data_agm005789720
_cell_length_a     3.16856
_cell_length_b     5.47241
_cell_length_c     7.28895
_cell_angle_alpha  104.68712
_cell_angle_beta   90.00254
_cell_angle_gamma  90.00010
_cell_volume       122.25832
_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
  Ir1 Ir 0.27768 0.84806 0.55289 1.00000
  Ir2 Ir 0.77768 0.33796 0.55047 1.00000
  N1 N 0.77767 0.84129 0.04844 1.00000
  N2 N 0.27770 0.34477 0.05489 1.00000
  O1 O 0.77767 0.63604 0.43190 1.00000
  O2 O 0.27767 0.13144 0.41706 1.00000
  O3 O 0.27770 0.54997 0.67146 1.00000
  O4 O 0.77770 0.05457 0.68630 1.00000
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