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Pu3SbSe2

Alexandria ALEX

Alex-ID: agm005690703 · 空间群: Cmcm (#63)

基础信息

化学式
Pu3SbSe2
Alex-ID
agm005690703
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
321.57
ų
晶胞参数 a
4.7494
Å
晶胞参数 b
7.2785
Å
晶胞参数 c
9.8409
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.04
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3SbSe2
Pu
6.00 · 50.0%
Sb
2.00 · 16.7%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2370
eV/atom
形成能
-0.9821
eV/atom
校正后总能量
-119.9843
eV
原始总能量
-119.9843
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
49.3072
总磁矩
34.0005
μB

其他信息

原型 ID

AB2C3_906_spg65

分解产物

PuSb2 Pu4Sb3 PuSe

计算时间

2023-08-24 21:24:53.761656

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: agm005690703).

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 agm005690703
data_agm005690703
_cell_length_a     4.74936
_cell_length_b     7.27847
_cell_length_c     9.84094
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.04196
_cell_volume       321.56719
_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 0.63532 0.27065 0.04452 1.00000
  Pu2 Pu 0.11275 0.22549 0.75000 1.00000
  Pu3 Pu 0.63532 0.27065 0.45548 1.00000
  Pu4 Pu 0.88725 0.77451 0.25000 1.00000
  Pu5 Pu 0.36468 0.72935 0.95548 1.00000
  Pu6 Pu 0.36468 0.72935 0.54452 1.00000
  Sb1 Sb 0.22585 0.45171 0.25000 1.00000
  Sb2 Sb 0.77415 0.54829 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  Se3 Se 0.48961 0.97921 0.25000 1.00000
  Se4 Se 0.51039 0.02079 0.75000 1.00000
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