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Er5Pu3Se8

Alexandria ALEX

Alex-ID: agm008969409 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Er5Pu3Se8
Alex-ID
agm008969409
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
382.87
ų
晶胞参数 a
8.1802
Å
晶胞参数 b
8.1802
Å
晶胞参数 c
8.1802
Å
α 角
59.52
°
β 角
59.52
°
γ 角
59.52
°

组成

元素组成（原子分数）
组成信息
化学式
Er5Pu3Se8
Er
5.00 · 31.3%
Pu
3.00 · 18.8%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0030
eV/atom
形成能
-1.6603
eV/atom
校正后总能量
-120.3002
eV
原始总能量
-120.3002
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
25.4569
总磁矩
17.7649
μB

其他信息

原型 ID

A3B5C8_29_spg166

分解产物

Er3Pu2Se5 Er2PuSe3

计算时间

2024-04-10 16:28:04.415722

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: agm008969409).

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 agm008969409
data_agm008969409
_cell_length_a     8.18020
_cell_length_b     8.18020
_cell_length_c     8.18020
_cell_angle_alpha  59.52429
_cell_angle_beta   59.52429
_cell_angle_gamma  59.52429
_cell_volume       382.87196
_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
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.74415 0.24995 0.24995 1.00000
  Se2 Se 0.24995 0.74415 0.24995 1.00000
  Se3 Se 0.24995 0.24995 0.74415 1.00000
  Se4 Se 0.74720 0.74720 0.74720 1.00000
  Se5 Se 0.25585 0.75005 0.75005 1.00000
  Se6 Se 0.75005 0.25585 0.75005 1.00000
  Se7 Se 0.75005 0.75005 0.25585 1.00000
  Se8 Se 0.25280 0.25280 0.25280 1.00000
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