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NpAsIr

Alexandria ALEX

Alex-ID: agm070512872 · 空间群: Imm2 (#44)

基础信息

化学式
NpAsIr
Alex-ID
agm070512872
元素数
3
位点数
6
空间群
Imm2 (#44)
晶系
orthorhombic
体积
115.28
ų
晶胞参数 a
5.6046
Å
晶胞参数 b
5.6046
Å
晶胞参数 c
5.6046
Å
α 角
134.79
°
β 角
100.11
°
γ 角
96.89
°

组成

元素组成(原子分数)
组成信息
化学式
NpAsIr
Np
2.00 · 33.3%
As
2.00 · 33.3%
Ir
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0133
eV/atom
形成能
-0.5323
eV/atom
校正后总能量
-56.0963
eV
原始总能量
-56.0963
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
16.1329
总磁矩
6.6485
μB

其他信息

原型 ID

ABC_7394_spg9

分解产物

NpAs NpIr2 As2Ir

计算时间

2024-07-15 00:26:52.917209

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: agm070512872).

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 agm070512872
data_agm070512872
_cell_length_a     5.60460
_cell_length_b     5.60460
_cell_length_c     5.60460
_cell_angle_alpha  134.78870
_cell_angle_beta   100.11392
_cell_angle_gamma  96.88633
_cell_volume       115.28312
_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
  Np1 Np 0.38344 0.38344 0.00000 1.00000
  Np2 Np 0.81320 0.31320 0.50000 1.00000
  As1 As 0.42119 0.69015 0.73104 1.00000
  As2 As 0.95912 0.69015 0.26896 1.00000
  Ir1 Ir 0.81727 0.02178 0.79549 1.00000
  Ir2 Ir 0.22629 0.02178 0.20451 1.00000
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