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Na4Ir3O8

Alexandria ALEX

Alex-ID: agm005705171 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Na4Ir3O8
Alex-ID
agm005705171
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
197.02
ų
晶胞参数 a
6.3470
Å
晶胞参数 b
6.3470
Å
晶胞参数 c
6.7321
Å
α 角
61.87
°
β 角
61.87
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Na4Ir3O8
Na
4.00 · 26.7%
Ir
3.00 · 20.0%
O
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0308
eV/atom
形成能
-1.4535
eV/atom
校正后总能量
-93.3272
eV
原始总能量
-87.7089
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.3285
总磁矩
0.0002
μB

其他信息

原型 ID

A3B4C8_7_spg166

分解产物

Na2IrO3 IrO2

计算时间

2023-06-29 18:20:10.963885

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: agm005705171).

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 agm005705171
data_agm005705171
_cell_length_a     6.34701
_cell_length_b     6.34701
_cell_length_c     6.73212
_cell_angle_alpha  61.87488
_cell_angle_beta   61.87488
_cell_angle_gamma  60.00001
_cell_volume       197.02352
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.35348 0.35348 0.93956 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Na4 Na 0.64652 0.64652 0.06044 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  O1 O 0.22341 0.22341 0.32977 1.00000
  O2 O 0.19519 0.74450 0.31581 1.00000
  O3 O 0.74450 0.74450 0.31581 1.00000
  O4 O 0.74450 0.19519 0.31581 1.00000
  O5 O 0.77659 0.77659 0.67023 1.00000
  O6 O 0.80481 0.25550 0.68419 1.00000
  O7 O 0.25550 0.25550 0.68419 1.00000
  O8 O 0.25550 0.80481 0.68419 1.00000
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