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Na2CoIr3O8

Alexandria ALEX

Alex-ID: agm071472835 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
Na2CoIr3O8
Alex-ID
agm071472835
元素数
4
位点数
56
空间群
P4_332 (#212)
晶系
cubic
体积
702.89
ų
晶胞参数 a
8.8912
Å
晶胞参数 b
8.8912
Å
晶胞参数 c
8.8912
Å
α 角
90.00
°
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
Na2CoIr3O8
Na
8.00 · 14.3%
Co
4.00 · 7.1%
Ir
12.00 · 21.4%
O
32.00 · 57.1%

能量与稳定性

凸包上方能量
0.0631
eV/atom
形成能
-1.3205
eV/atom
校正后总能量
-377.9888
eV
原始总能量
-348.0195
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
34.6557
总磁矩
19.8328
μB

其他信息

原型 ID

AB2C3D8_2_spg212

分解产物

NaCoO2 Na2IrO3 Ir IrO2

计算时间

2024-09-10 10:22:58.902598

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: agm071472835).

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 agm071472835
data_agm071472835
_cell_length_a     8.89123
_cell_length_b     8.89123
_cell_length_c     8.89123
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       702.88680
_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 0.99187 0.99187 0.99187 1.00000
  Na2 Na 0.25813 0.25813 0.25813 1.00000
  Na3 Na 0.74187 0.75813 0.24187 1.00000
  Na4 Na 0.00813 0.49187 0.50813 1.00000
  Na5 Na 0.50813 0.00813 0.49187 1.00000
  Na6 Na 0.24187 0.74187 0.75813 1.00000
  Na7 Na 0.75813 0.24187 0.74187 1.00000
  Na8 Na 0.49187 0.50813 0.00813 1.00000
  Co1 Co 0.87500 0.37500 0.12500 1.00000
  Co2 Co 0.12500 0.87500 0.37500 1.00000
  Co3 Co 0.62500 0.62500 0.62500 1.00000
  Co4 Co 0.37500 0.12500 0.87500 1.00000
  Ir1 Ir 0.11584 0.62500 0.13416 1.00000
  Ir2 Ir 0.36584 0.88416 0.12500 1.00000
  Ir3 Ir 0.62500 0.13416 0.11584 1.00000
  Ir4 Ir 0.37500 0.63416 0.38416 1.00000
  Ir5 Ir 0.63416 0.38416 0.37500 1.00000
  Ir6 Ir 0.88416 0.12500 0.36584 1.00000
  Ir7 Ir 0.38416 0.37500 0.63416 1.00000
  Ir8 Ir 0.13416 0.11584 0.62500 1.00000
  Ir9 Ir 0.87500 0.86584 0.61584 1.00000
  Ir10 Ir 0.12500 0.36584 0.88416 1.00000
  Ir11 Ir 0.86584 0.61584 0.87500 1.00000
  Ir12 Ir 0.61584 0.87500 0.86584 1.00000
  O1 O 0.11009 0.39694 0.11151 1.00000
  O2 O 0.88849 0.61009 0.10306 1.00000
  O3 O 0.59537 0.90463 0.09537 1.00000
  O4 O 0.13849 0.85306 0.13991 1.00000
  O5 O 0.39694 0.11151 0.11009 1.00000
  O6 O 0.34537 0.65463 0.15463 1.00000
  O7 O 0.63991 0.36151 0.14694 1.00000
  O8 O 0.85306 0.13991 0.13849 1.00000
  O9 O 0.14694 0.63991 0.36151 1.00000
  O10 O 0.36009 0.86151 0.35306 1.00000
  O11 O 0.65463 0.15463 0.34537 1.00000
  O12 O 0.60306 0.61151 0.38991 1.00000
  O13 O 0.86151 0.35306 0.36009 1.00000
  O14 O 0.40463 0.40463 0.40463 1.00000
  O15 O 0.11151 0.11009 0.39694 1.00000
  O16 O 0.88991 0.89694 0.38849 1.00000
  O17 O 0.38991 0.60306 0.61151 1.00000
  O18 O 0.61151 0.38991 0.60306 1.00000
  O19 O 0.90463 0.09537 0.59537 1.00000
  O20 O 0.36151 0.14694 0.63991 1.00000
  O21 O 0.10306 0.88849 0.61009 1.00000
  O22 O 0.15463 0.34537 0.65463 1.00000
  O23 O 0.86009 0.63849 0.64694 1.00000
  O24 O 0.64694 0.86009 0.63849 1.00000
  O25 O 0.35306 0.36009 0.86151 1.00000
  O26 O 0.13991 0.13849 0.85306 1.00000
  O27 O 0.84537 0.84537 0.84537 1.00000
  O28 O 0.89694 0.38849 0.88991 1.00000
  O29 O 0.63849 0.64694 0.86009 1.00000
  O30 O 0.09537 0.59537 0.90463 1.00000
  O31 O 0.38849 0.88991 0.89694 1.00000
  O32 O 0.61009 0.10306 0.88849 1.00000
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