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Nd2Np3Rh2

Alexandria ALEX

Alex-ID: agm009354581 · 空间群: P-1 (#2)

基础信息

化学式
Nd2Np3Rh2
Alex-ID
agm009354581
元素数
3
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
155.81
ų
晶胞参数 a
3.4459
Å
晶胞参数 b
5.1132
Å
晶胞参数 c
9.2009
Å
α 角
77.03
°
β 角
81.64
°
γ 角
92.47
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2Np3Rh2
Nd
2.00 · 28.6%
Np
3.00 · 42.9%
Rh
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.2043
eV/atom
形成能
-0.1847
eV/atom
校正后总能量
-64.3630
eV
原始总能量
-64.3630
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
11.1989
总磁矩
1.4549
μB

其他信息

原型 ID

A2B2C3_6_spg65

分解产物

Np NdRh

计算时间

2024-03-18 02:39:36.916351

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: agm009354581).

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 agm009354581
data_agm009354581
_cell_length_a     3.44585
_cell_length_b     5.11320
_cell_length_c     9.20090
_cell_angle_alpha  77.02520
_cell_angle_beta   81.64052
_cell_angle_gamma  92.46720
_cell_volume       155.81396
_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 0.56155 0.81186 0.34070 1.00000
  Nd2 Nd 0.43845 0.18814 0.65930 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.19584 0.38604 0.09137 1.00000
  Np3 Np 0.80416 0.61396 0.90863 1.00000
  Rh1 Rh 0.94445 0.69959 0.62231 1.00000
  Rh2 Rh 0.05555 0.30041 0.37769 1.00000
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