导航

HEAS Data Platform · 材料科学计算数据库

Pu2AsS

Alexandria ALEX

Alex-ID: agm005673206 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Pu2AsS
Alex-ID
agm005673206
元素数
3
位点数
8
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
195.16
ų
晶胞参数 a
4.0585
Å
晶胞参数 b
4.0585
Å
晶胞参数 c
13.6815
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pu2AsS
Pu
4.00 · 50.0%
As
2.00 · 25.0%
S
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0913
eV/atom
形成能
-1.4755
eV/atom
校正后总能量
-86.6853
eV
原始总能量
-85.3584
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
34.1558
总磁矩
21.9582
μB

其他信息

原型 ID

ABC2_744_spg194

分解产物

Pu3AsS2 Pu3As2S

计算时间

2023-07-13 14:59:09.863245

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: agm005673206).

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 agm005673206
data_agm005673206
_cell_length_a     4.05850
_cell_length_b     4.05850
_cell_length_c     13.68147
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       195.16141
_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 0.33333 0.66667 0.37476 1.00000
  Pu2 Pu 0.66667 0.33333 0.87476 1.00000
  Pu3 Pu 0.66667 0.33333 0.62524 1.00000
  Pu4 Pu 0.33333 0.66667 0.12524 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  S1 S 0.66667 0.33333 0.25000 1.00000
  S2 S 0.33333 0.66667 0.75000 1.00000
获取直接链接