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Na3IrN5

Alexandria ALEX

Alex-ID: agm072593765 · 空间群: Cm (#8)

基础信息

化学式
Na3IrN5
Alex-ID
agm072593765
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
170.06
ų
晶胞参数 a
3.3469
Å
晶胞参数 b
5.5917
Å
晶胞参数 c
9.5377
Å
α 角
92.85
°
β 角
89.97
°
γ 角
107.44
°

组成

元素组成(原子分数)
组成信息
化学式
Na3IrN5
Na
3.00 · 33.3%
Ir
1.00 · 11.1%
N
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1532
eV/atom
形成能
-0.1698
eV/atom
校正后总能量
-54.1087
eV
原始总能量
-54.1087
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0187
eV
费米能级态密度
5.3384
总磁矩
1.0807
μB

其他信息

原型 ID

AB3C5_1024_spg8

分解产物

Na2IrN Ir NaN3

计算时间

2024-09-24 19:10:17.186336

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: agm072593765).

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 agm072593765
data_agm072593765
_cell_length_a     3.34689
_cell_length_b     5.59165
_cell_length_c     9.53772
_cell_angle_alpha  92.85436
_cell_angle_beta   89.96705
_cell_angle_gamma  107.43517
_cell_volume       170.06371
_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 0.12888 0.03447 0.39639 1.00000
  Na2 Na 0.17263 0.12204 0.93523 1.00000
  Na3 Na 0.38264 0.54261 0.65517 1.00000
  Ir1 Ir 0.64651 0.07010 0.66729 1.00000
  N1 N 0.06918 0.91571 0.66316 1.00000
  N2 N 0.45402 0.68487 0.31247 1.00000
  N3 N 0.85086 0.47905 0.02837 1.00000
  N4 N 0.95835 0.69420 0.03382 1.00000
  N5 N 0.34625 0.46922 0.30926 1.00000
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