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SmPu2PaAs4

Alexandria ALEX

Alex-ID: agm050968440 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
SmPu2PaAs4
Alex-ID
agm050968440
元素数
4
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
201.90
ų
晶胞参数 a
7.1908
Å
晶胞参数 b
7.1908
Å
晶胞参数 c
7.1908
Å
α 角
131.89
°
β 角
131.89
°
γ 角
70.40
°

组成

元素组成（原子分数）
组成信息
化学式
SmPu2PaAs4
Sm
1.00 · 12.5%
Pu
2.00 · 25.0%
Pa
1.00 · 12.5%
As
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0085
eV/atom
形成能
-1.1720
eV/atom
校正后总能量
-70.8604
eV
原始总能量
-70.8604
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
22.9710
总磁矩
11.0489
μB

其他信息

原型 ID

ABC2D4_37_spg42

分解产物

Pu5PaAs6 Sm5PaAs6 SmPu3(PaAs3)2

计算时间

2025-06-30 18:56:44

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: agm050968440).

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 agm050968440
data_agm050968440
_cell_length_a     7.19076
_cell_length_b     7.19076
_cell_length_c     7.19076
_cell_angle_alpha  131.89209
_cell_angle_beta   131.89209
_cell_angle_gamma  70.39952
_cell_volume       201.90442
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.75000 0.25000 0.50000 1.00000
  Pu2 Pu 0.25000 0.75000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.25588 0.25588 0.00000 1.00000
  As4 As 0.74412 0.74412 0.00000 1.00000
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