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PrSm(NpNb2)2

Alexandria ALEX

Alex-ID: agm017246671 · 空间群: P4/mmm (#123)

基础信息

化学式
PrSm(NpNb2)2
Alex-ID
agm017246671
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
181.95
ų
晶胞参数 a
4.3405
Å
晶胞参数 b
4.3405
Å
晶胞参数 c
9.6578
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrSm(NpNb2)2
Pr
1.00 · 12.5%
Sm
1.00 · 12.5%
Np
2.00 · 25.0%
Nb
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.6334
eV/atom
形成能
0.6328
eV/atom
校正后总能量
-70.6058
eV
原始总能量
-70.6058
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
15.6611
总磁矩
7.8165
μB

其他信息

原型 ID

ABC2D4_443_spg123

分解产物

Pr PrSm4 Np Nb

计算时间

2024-10-22 10:43:29.792315

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: agm017246671).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm017246671
data_agm017246671
_cell_length_a     4.34052
_cell_length_b     4.34052
_cell_length_c     9.65783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.95420
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.00000 0.74739 1.00000
  Nb2 Nb 0.50000 0.00000 0.25261 1.00000
  Nb3 Nb 0.00000 0.50000 0.25261 1.00000
  Nb4 Nb 0.00000 0.50000 0.74739 1.00000
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