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Er2PuS3

Alexandria ALEX

Alex-ID: agm005650129 · 空间群: Immm (#71)

基础信息

化学式
Er2PuS3
Alex-ID
agm005650129
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
125.09
ų
晶胞参数 a
3.8836
Å
晶胞参数 b
5.4963
Å
晶胞参数 c
6.7586
Å
α 角
113.99
°
β 角
106.72
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Er2PuS3
Er
2.00 · 33.3%
Pu
1.00 · 16.7%
S
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0035
eV/atom
形成能
-2.2559
eV/atom
校正后总能量
-49.3753
eV
原始总能量
-47.3849
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
6.8281
总磁矩
5.8284
μB

其他信息

原型 ID

AB2C3_873_spg71

分解产物

Er2PuS3

计算时间

2023-08-25 03:47:26.175471

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: agm005650129).

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 agm005650129
data_agm005650129
_cell_length_a     3.88361
_cell_length_b     5.49627
_cell_length_c     6.75864
_cell_angle_alpha  113.99211
_cell_angle_beta   106.72488
_cell_angle_gamma  89.99999
_cell_volume       125.09201
_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 0.16661 0.66660 0.33320 1.00000
  Er2 Er 0.83339 0.33340 0.66680 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.17027 0.17020 0.34040 1.00000
  S3 S 0.82973 0.82980 0.65960 1.00000
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