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Pu2MgIn3

Alexandria ALEX

Alex-ID: agm017457327 · 空间群: Imm2 (#44)

基础信息

化学式
Pu2MgIn3
Alex-ID
agm017457327
元素数
3
位点数
6
空间群
Imm2 (#44)
晶系
orthorhombic
体积
150.50
ų
晶胞参数 a
6.1089
Å
晶胞参数 b
6.1089
Å
晶胞参数 c
6.1089
Å
α 角
130.04
°
β 角
115.57
°
γ 角
85.70
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2MgIn3
Pu
2.00 · 33.3%
Mg
1.00 · 16.7%
In
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0184
eV/atom
形成能
-0.1441
eV/atom
校正后总能量
-39.4317
eV
原始总能量
-39.4317
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
18.7229
总磁矩
11.7107
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

PuMgIn PuIn3 PuIn

计算时间

2025-04-13 16:45:17

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: agm017457327).

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 agm017457327
data_agm017457327
_cell_length_a     6.10889
_cell_length_b     6.10889
_cell_length_c     6.10889
_cell_angle_alpha  130.04206
_cell_angle_beta   115.56713
_cell_angle_gamma  85.70348
_cell_volume       150.50491
_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 0.74779 0.49964 0.24814 1.00000
  Pu2 Pu 0.25150 0.49964 0.75186 1.00000
  Mg1 Mg 0.83152 0.83152 0.00000 1.00000
  In1 In 0.16103 0.16103 0.00000 1.00000
  In2 In 0.67087 0.17087 0.50000 1.00000
  In3 In 0.33415 0.83415 0.50000 1.00000
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