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Np2FePtRh5

Alexandria ALEX

Alex-ID: agm005176014 · 空间群: I4/mcm (#140)

基础信息

化学式
Np2FePtRh5
Alex-ID
agm005176014
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
306.54
ų
晶胞参数 a
6.8899
Å
晶胞参数 b
6.8899
Å
晶胞参数 c
8.0891
Å
α 角
115.21
°
β 角
115.21
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Np2FePtRh5
Np
4.00 · 22.2%
Fe
2.00 · 11.1%
Pt
2.00 · 11.1%
Rh
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.4673
eV/atom
形成能
0.0628
eV/atom
校正后总能量
-153.2479
eV
原始总能量
-153.2479
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
26.5680
总磁矩
5.2378
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

NpPtRh2 NpRh3 Fe

计算时间

2023-01-20 11:49:14.576234

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: agm005176014).

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 agm005176014
data_agm005176014
_cell_length_a     6.88993
_cell_length_b     6.88993
_cell_length_c     8.08913
_cell_angle_alpha  115.20613
_cell_angle_beta   115.20613
_cell_angle_gamma  90.00000
_cell_volume       306.54144
_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 0.12125 0.37875 0.00000 1.00000
  Np2 Np 0.62125 0.12125 0.00000 1.00000
  Np3 Np 0.37875 0.87875 1.00000 1.00000
  Np4 Np 0.87875 0.62125 0.00000 1.00000
  Fe1 Fe 0.25000 0.25000 0.50000 1.00000
  Fe2 Fe 0.75000 0.75000 0.50000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.91561 0.41561 0.29407 1.00000
  Rh2 Rh 0.62154 0.12154 0.70593 1.00000
  Rh3 Rh 0.08439 0.58439 0.70593 1.00000
  Rh4 Rh 0.12154 0.08439 0.70593 1.00000
  Rh5 Rh 0.58439 0.62154 0.70593 1.00000
  Rh6 Rh 0.87846 0.91561 0.29407 1.00000
  Rh7 Rh 0.41561 0.37846 0.29407 1.00000
  Rh8 Rh 0.37846 0.87846 0.29407 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
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