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Pr2Mg2Np5

Alexandria ALEX

Alex-ID: agm009779928 · 空间群: C2/m (#12)

基础信息

化学式
Pr2Mg2Np5
Alex-ID
agm009779928
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
217.38
ų
晶胞参数 a
4.5263
Å
晶胞参数 b
6.6982
Å
晶胞参数 c
8.0931
Å
α 角
108.52
°
β 角
89.99
°
γ 角
109.76
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Mg2Np5
Pr
2.00 · 22.2%
Mg
2.00 · 22.2%
Np
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.3118
eV/atom
形成能
0.2630
eV/atom
校正后总能量
-75.0935
eV
原始总能量
-75.0935
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
17.5144
总磁矩
1.9218
μB

其他信息

原型 ID

A2B2C5_376_spg12

分解产物

PrMg Np

计算时间

2024-04-18 15:34:14.872565

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: agm009779928).

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 agm009779928
data_agm009779928
_cell_length_a     4.52635
_cell_length_b     6.69820
_cell_length_c     8.09308
_cell_angle_alpha  108.52011
_cell_angle_beta   89.99320
_cell_angle_gamma  109.75745
_cell_volume       217.37848
_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
  Pr1 Pr 0.38075 0.76167 0.60805 1.00000
  Pr2 Pr 0.61925 0.23833 0.39195 1.00000
  Mg1 Mg 0.10031 0.20148 0.69253 1.00000
  Mg2 Mg 0.89969 0.79852 0.30747 1.00000
  Np1 Np 0.37794 0.75594 0.97012 1.00000
  Np2 Np 0.62206 0.24406 0.02988 1.00000
  Np3 Np 0.22818 0.45628 0.11128 1.00000
  Np4 Np 0.77182 0.54372 0.88872 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
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