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Na3(IrO2)2

Alexandria ALEX

Alex-ID: agm005648699 · 空间群: C2/c (#15)

基础信息

化学式
Na3(IrO2)2
Alex-ID
agm005648699
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
268.16
ų
晶胞参数 a
5.1676
Å
晶胞参数 b
6.4078
Å
晶胞参数 c
8.7093
Å
α 角
111.58
°
β 角
90.50
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Na3(IrO2)2
Na
6.00 · 33.3%
Ir
4.00 · 22.2%
O
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.3263
eV/atom
形成能
-1.1049
eV/atom
校正后总能量
-102.9115
eV
原始总能量
-97.2932
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0125
eV
费米能级态密度
8.7393
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_714_spg15

分解产物

Na3IrO4 Ir

计算时间

2023-06-27 21:54:01.474895

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: agm005648699).

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 agm005648699
data_agm005648699
_cell_length_a     5.16762
_cell_length_b     6.40777
_cell_length_c     8.70934
_cell_angle_alpha  111.58419
_cell_angle_beta   90.50021
_cell_angle_gamma  90.00002
_cell_volume       268.15736
_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
  Na1 Na 0.01799 0.75940 0.74874 1.00000
  Na2 Na 0.48201 0.01066 0.25126 1.00000
  Na3 Na 0.98201 0.24060 0.25126 1.00000
  Na4 Na 0.51799 0.98934 0.74874 1.00000
  Na5 Na 0.75000 0.50812 0.00000 1.00000
  Na6 Na 0.25000 0.49188 1.00000 1.00000
  Ir1 Ir 0.50825 0.60912 0.34911 1.00000
  Ir2 Ir 0.99175 0.26000 0.65089 1.00000
  Ir3 Ir 0.49175 0.39088 0.65089 1.00000
  Ir4 Ir 0.00825 0.74000 0.34911 1.00000
  O1 O 0.49059 0.65378 0.84513 1.00000
  O2 O 0.00941 0.80865 0.15487 1.00000
  O3 O 0.50941 0.34622 0.15487 1.00000
  O4 O 0.99059 0.19135 0.84513 1.00000
  O5 O 0.76117 0.76053 0.52385 1.00000
  O6 O 0.73883 0.23669 0.47615 1.00000
  O7 O 0.23883 0.23947 0.47615 1.00000
  O8 O 0.26117 0.76331 0.52385 1.00000
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