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NaIrCl6

Alexandria ALEX

Alex-ID: agm071243471 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
NaIrCl6
Alex-ID
agm071243471
元素数
3
位点数
32
空间群
P4_332 (#212)
晶系
cubic
体积
1,778.07
ų
晶胞参数 a
12.1148
Å
晶胞参数 b
12.1148
Å
晶胞参数 c
12.1148
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
NaIrCl6
Na
4.00 · 12.5%
Ir
4.00 · 12.5%
Cl
24.00 · 75.0%

能量与稳定性

凸包上方能量
0.0631
eV/atom
形成能
-1.0838
eV/atom
校正后总能量
-105.4927
eV
原始总能量
-105.4927
eV

电子结构

间接带隙
0.1023
eV
直接带隙
0.1041
eV
费米能级态密度
30.9937
总磁矩
8.0530
μB

其他信息

原型 ID

ABC6_1361_spg212

分解产物

IrCl4 NaCl5 Na2IrCl6

计算时间

2024-08-07 03:48:12.081359

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: agm071243471).

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 agm071243471
data_agm071243471
_cell_length_a     12.11480
_cell_length_b     12.11480
_cell_length_c     12.11480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1778.06968
_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 0.12500 0.12500 0.12500 1.00000
  Na2 Na 0.37500 0.87500 0.62500 1.00000
  Na3 Na 0.87500 0.62500 0.37500 1.00000
  Na4 Na 0.62500 0.37500 0.87500 1.00000
  Ir1 Ir 0.62500 0.62500 0.62500 1.00000
  Ir2 Ir 0.87500 0.37500 0.12500 1.00000
  Ir3 Ir 0.37500 0.12500 0.87500 1.00000
  Ir4 Ir 0.12500 0.87500 0.37500 1.00000
  Cl1 Cl 0.94077 0.24838 0.25241 1.00000
  Cl2 Cl 0.55923 0.75162 0.75241 1.00000
  Cl3 Cl 0.05923 0.74838 0.24759 1.00000
  Cl4 Cl 0.44077 0.25162 0.74759 1.00000
  Cl5 Cl 0.25241 0.94077 0.24838 1.00000
  Cl6 Cl 0.75241 0.55923 0.75162 1.00000
  Cl7 Cl 0.24759 0.05923 0.74838 1.00000
  Cl8 Cl 0.74759 0.44077 0.25162 1.00000
  Cl9 Cl 0.24838 0.25241 0.94077 1.00000
  Cl10 Cl 0.75162 0.75241 0.55923 1.00000
  Cl11 Cl 0.74838 0.24759 0.05923 1.00000
  Cl12 Cl 0.25162 0.74759 0.44077 1.00000
  Cl13 Cl 0.49838 0.69077 0.49759 1.00000
  Cl14 Cl 0.00162 0.30923 0.99759 1.00000
  Cl15 Cl 0.99838 0.80923 0.50241 1.00000
  Cl16 Cl 0.50162 0.19077 0.00241 1.00000
  Cl17 Cl 0.19077 0.00241 0.50162 1.00000
  Cl18 Cl 0.80923 0.50241 0.99838 1.00000
  Cl19 Cl 0.30923 0.99759 0.00162 1.00000
  Cl20 Cl 0.69077 0.49759 0.49838 1.00000
  Cl21 Cl 0.50241 0.99838 0.80923 1.00000
  Cl22 Cl 0.00241 0.50162 0.19077 1.00000
  Cl23 Cl 0.49759 0.49838 0.69077 1.00000
  Cl24 Cl 0.99759 0.00162 0.30923 1.00000
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