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Er2Pu(InRh)3

Alexandria ALEX

Alex-ID: agm033014747 · 空间群: Amm2 (#38)

基础信息

化学式
Er2Pu(InRh)3
Alex-ID
agm033014747
元素数
4
位点数
9
空间群
Amm2 (#38)
晶系
orthorhombic
体积
190.71
ų
晶胞参数 a
7.4360
Å
晶胞参数 b
7.4360
Å
晶胞参数 c
3.9220
Å
α 角
90.00
°
β 角
90.00
°
γ 角
118.43
°

组成

元素组成(原子分数)
组成信息
化学式
Er2Pu(InRh)3
Er
2.00 · 22.2%
Pu
1.00 · 11.1%
In
3.00 · 33.3%
Rh
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6586
eV/atom
校正后总能量
-59.7486
eV
原始总能量
-59.7486
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0292
eV
费米能级态密度
13.6896
总磁矩
-5.1857
μB

其他信息

原型 ID

AB2C3D3_0_spg189

分解产物

Er2Pu(InRh)3

计算时间

2025-02-26 02:00:40

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: agm033014747).

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 agm033014747
data_agm033014747
_cell_length_a     7.43601
_cell_length_b     7.43601
_cell_length_c     3.92199
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.43222
_cell_volume       190.70563
_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 0.99990 0.59437 0.50000 1.00000
  Er2 Er 0.59437 0.99990 0.50000 1.00000
  Pu1 Pu 0.41174 0.41174 0.50000 1.00000
  In1 In 0.75339 0.75339 0.00000 1.00000
  In2 In 0.99046 0.25848 0.00000 1.00000
  In3 In 0.25848 0.99046 0.00000 1.00000
  Rh1 Rh 0.33575 0.65054 0.00000 1.00000
  Rh2 Rh 0.65054 0.33575 0.00000 1.00000
  Rh3 Rh 0.00698 0.00698 0.50000 1.00000
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