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Pu2Ge2S5

Alexandria ALEX

Alex-ID: agm003316612 · 空间群: C2/m (#12)

基础信息

化学式
Pu2Ge2S5
Alex-ID
agm003316612
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
266.22
ų
晶胞参数 a
3.8259
Å
晶胞参数 b
10.6018
Å
晶胞参数 c
13.6567
Å
α 角
149.11
°
β 角
90.00
°
γ 角
100.40
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2Ge2S5
Pu
2.00 · 22.2%
Ge
2.00 · 22.2%
S
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0914
eV/atom
形成能
-1.3535
eV/atom
校正后总能量
-70.7177
eV
原始总能量
-67.4004
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
15.6481
总磁矩
10.0003
μB

其他信息

原型 ID

A2B2C5_454_spg12

分解产物

GeS Pu2S3

计算时间

2022-01-22 06:08:19.587176

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: agm003316612).

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 agm003316612
data_agm003316612
_cell_length_a     3.82589
_cell_length_b     10.60183
_cell_length_c     13.65665
_cell_angle_alpha  149.11199
_cell_angle_beta   90.00000
_cell_angle_gamma  100.39512
_cell_volume       266.22442
_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 0.41921 0.83842 0.76065 1.00000
  Pu2 Pu 0.58079 0.16158 0.23935 1.00000
  Ge1 Ge 0.05624 0.11248 0.73228 1.00000
  Ge2 Ge 0.94376 0.88752 0.26772 1.00000
  S1 S 0.36080 0.72160 0.06104 1.00000
  S2 S 0.63920 0.27840 0.93896 1.00000
  S3 S 0.16094 0.32189 0.47472 1.00000
  S4 S 0.83906 0.67811 0.52528 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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