导航

HEAS Data Platform · 材料科学计算数据库

Nd2NpIr9

Alexandria ALEX

Alex-ID: agm003539722 · 空间群: R-3m (#166)

基础信息

化学式
Nd2NpIr9
Alex-ID
agm003539722
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
219.03
ų
晶胞参数 a
5.3385
Å
晶胞参数 b
5.3385
Å
晶胞参数 c
9.3942
Å
α 角
73.49
°
β 角
73.49
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2NpIr9
Nd
2.00 · 16.7%
Np
1.00 · 8.3%
Ir
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0521
eV/atom
形成能
-0.4211
eV/atom
校正后总能量
-107.2880
eV
原始总能量
-107.2880
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
20.2793
总磁矩
2.8449
μB

其他信息

原型 ID

AB2C9_0_spg166

分解产物

NdIr3 NpIr3

计算时间

2022-03-19 00:00:27.021607

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: agm003539722).

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 agm003539722
data_agm003539722
_cell_length_a     5.33852
_cell_length_b     5.33852
_cell_length_c     9.39418
_cell_angle_alpha  73.49257
_cell_angle_beta   73.49257
_cell_angle_gamma  60.00000
_cell_volume       219.02776
_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
  Nd1 Nd 0.86017 0.86017 0.41948 1.00000
  Nd2 Nd 0.13983 0.13983 0.58052 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.66719 0.66719 0.99843 1.00000
  Ir2 Ir 0.33281 0.33281 0.00157 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.42030 0.42030 0.24206 1.00000
  Ir5 Ir 0.91734 0.42030 0.24206 1.00000
  Ir6 Ir 0.42030 0.91734 0.24206 1.00000
  Ir7 Ir 0.57970 0.57970 0.75794 1.00000
  Ir8 Ir 0.57970 0.08266 0.75794 1.00000
  Ir9 Ir 0.08266 0.57970 0.75794 1.00000
获取直接链接