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Pr2SmPaAs5

Alexandria ALEX

Alex-ID: agm005174593 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Pr2SmPaAs5
Alex-ID
agm005174593
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
286.67
ų
晶胞参数 a
5.0954
Å
晶胞参数 b
5.0954
Å
晶胞参数 c
11.0416
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
Pr2SmPaAs5
Pr
2.00 · 22.2%
Sm
1.00 · 11.1%
Pa
1.00 · 11.1%
As
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.6630
eV/atom
形成能
-0.6533
eV/atom
校正后总能量
-52.9173
eV
原始总能量
-52.9173
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.3474
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D5_27_spg123

分解产物

PaAs2 PrAs SmAs

计算时间

2023-01-21 01:46:03.110064

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: agm005174593).

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 agm005174593
data_agm005174593
_cell_length_a     5.09540
_cell_length_b     5.09540
_cell_length_c     11.04161
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.67459
_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 0.50000 0.50000 0.27354 1.00000
  Pr2 Pr 0.50000 0.50000 0.72646 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.00000 0.00000 0.75089 1.00000
  As4 As 0.00000 0.00000 0.24911 1.00000
  As5 As 0.50000 0.50000 0.00000 1.00000
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