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Pr4Y2Np

Alexandria ALEX

Alex-ID: agm014199169 · 空间群: R-3m (#166)

基础信息

化学式
Pr4Y2Np
Alex-ID
agm014199169
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
233.90
ų
晶胞参数 a
3.6343
Å
晶胞参数 b
3.6343
Å
晶胞参数 c
20.5567
Å
α 角
84.95
°
β 角
95.05
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Pr4Y2Np
Pr
4.00 · 57.1%
Y
2.00 · 28.6%
Np
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.1943
eV/atom
形成能
0.1904
eV/atom
校正后总能量
-43.6701
eV
原始总能量
-43.6701
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
14.9197
总磁矩
4.6210
μB

其他信息

原型 ID

AB2C4_947_spg166

分解产物

Pr PrY2 Np

计算时间

2025-04-19 12:14:12

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: agm014199169).

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 agm014199169
data_agm014199169
_cell_length_a     3.63426
_cell_length_b     3.63426
_cell_length_c     20.55666
_cell_angle_alpha  84.95404
_cell_angle_beta   95.04596
_cell_angle_gamma  120.00798
_cell_volume       233.89900
_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 0.37972 0.62028 0.13604 1.00000
  Pr2 Pr 0.09256 0.90744 0.28763 1.00000
  Pr3 Pr 0.61519 0.38481 0.86395 1.00000
  Pr4 Pr 0.90434 0.09566 0.71224 1.00000
  Y1 Y 0.18909 0.81091 0.56991 1.00000
  Y2 Y 0.80832 0.19168 0.43005 1.00000
  Np1 Np 0.99779 0.00221 0.00007 1.00000
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