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Pu(MgSb)3

Alexandria ALEX

Alex-ID: agm014465321 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Pu(MgSb)3
Alex-ID
agm014465321
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
419.49
ų
晶胞参数 a
8.6783
Å
晶胞参数 b
8.6783
Å
晶胞参数 c
8.6783
Å
α 角
56.01
°
β 角
56.01
°
γ 角
56.01
°

组成

元素组成（原子分数）
组成信息
化学式
Pu(MgSb)3
Pu
2.00 · 14.3%
Mg
6.00 · 42.9%
Sb
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0171
eV/atom
形成能
-0.4374
eV/atom
校正后总能量
-69.0896
eV
原始总能量
-69.0896
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
29.4140
总磁矩
9.9962
μB

其他信息

原型 ID

AB3C3_284_spg148

分解产物

Pu(MgSb)2 Mg3Sb2 PuSb2

计算时间

2025-02-27 17:29:10

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: agm014465321).

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 agm014465321
data_agm014465321
_cell_length_a     8.67830
_cell_length_b     8.67830
_cell_length_c     8.67830
_cell_angle_alpha  56.01479
_cell_angle_beta   56.01479
_cell_angle_gamma  56.01479
_cell_volume       419.49046
_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 0.33412 0.33412 0.33412 1.00000
  Pu2 Pu 0.66588 0.66588 0.66588 1.00000
  Mg1 Mg 0.12391 0.44293 0.79351 1.00000
  Mg2 Mg 0.44293 0.79351 0.12391 1.00000
  Mg3 Mg 0.79351 0.12391 0.44293 1.00000
  Mg4 Mg 0.20649 0.87609 0.55707 1.00000
  Mg5 Mg 0.55707 0.20649 0.87609 1.00000
  Mg6 Mg 0.87609 0.55707 0.20649 1.00000
  Sb1 Sb 0.92490 0.26158 0.57942 1.00000
  Sb2 Sb 0.57942 0.92490 0.26158 1.00000
  Sb3 Sb 0.26158 0.57942 0.92490 1.00000
  Sb4 Sb 0.73842 0.42058 0.07510 1.00000
  Sb5 Sb 0.42058 0.07510 0.73842 1.00000
  Sb6 Sb 0.07510 0.73842 0.42058 1.00000
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