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Pu4AsPSe2

Alexandria ALEX

Alex-ID: agm004822720 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Pu4AsPSe2
Alex-ID
agm004822720
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
198.69
ų
晶胞参数 a
4.1210
Å
晶胞参数 b
7.1555
Å
晶胞参数 c
7.1444
Å
α 角
70.59
°
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
Pu4AsPSe2
Pu
4.00 · 50.0%
As
1.00 · 12.5%
P
1.00 · 12.5%
Se
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0053
eV/atom
形成能
-1.3340
eV/atom
校正后总能量
-85.0401
eV
原始总能量
-85.0401
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
38.6892
总磁矩
21.7533
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Pu2PSe Pu2AsSe

计算时间

2023-01-28 08:25:58.008676

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: agm004822720).

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 agm004822720
data_agm004822720
_cell_length_a     4.12101
_cell_length_b     7.15547
_cell_length_c     7.14436
_cell_angle_alpha  70.58718
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       198.69429
_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
  Pu1 Pu 0.00000 0.74134 0.74749 1.00000
  Pu2 Pu 1.00000 0.25866 0.25251 1.00000
  Pu3 Pu 0.50000 0.73750 0.25939 1.00000
  Pu4 Pu 0.50000 0.26251 0.74061 1.00000
  As1 As 0.50000 0.50000 1.00000 1.00000
  P1 P 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
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