导航

HEAS Data Platform · 材料科学计算数据库

NaIr2N

Alexandria ALEX

Alex-ID: agm002858477 · 空间群: I4_1/amd (#141)

基础信息

化学式
NaIr2N
Alex-ID
agm002858477
元素数
3
位点数
8
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
157.98
ų
晶胞参数 a
5.1160
Å
晶胞参数 b
5.1160
Å
晶胞参数 c
7.0370
Å
α 角
68.68
°
β 角
68.68
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaIr2N
Na
2.00 · 25.0%
Ir
4.00 · 50.0%
N
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.7062
eV/atom
形成能
0.5367
eV/atom
校正后总能量
-49.6937
eV
原始总能量
-49.6936
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
8.8147
总磁矩
0.9501
μB

其他信息

原型 ID

ABC2_1068_spg122

分解产物

Na2IrN Ir NaN3

计算时间

2017-02-23 22:57:35

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: agm002858477).

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 agm002858477
data_agm002858477
_cell_length_a     5.11597
_cell_length_b     5.11597
_cell_length_c     7.03699
_cell_angle_alpha  68.68437
_cell_angle_beta   68.68437
_cell_angle_gamma  90.00000
_cell_volume       157.97968
_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 0.75000 0.25000 0.50000 1.00000
  Ir1 Ir 0.37513 0.12500 0.25000 1.00000
  Ir2 Ir 0.37487 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.62487 0.75000 1.00000
  Ir4 Ir 0.87500 0.62513 0.75000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
获取直接链接