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Sr2PuMn2

Alexandria ALEX

Alex-ID: agm012500293 · 空间群: C2/m (#12)

基础信息

化学式
Sr2PuMn2
Alex-ID
agm012500293
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
311.98
ų
晶胞参数 a
15.0966
Å
晶胞参数 b
15.0966
Å
晶胞参数 c
4.8323
Å
α 角
75.61
°
β 角
75.61
°
γ 角
17.02
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2PuMn2
Sr
4.00 · 40.0%
Pu
2.00 · 20.0%
Mn
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.3625
eV/atom
形成能
0.3625
eV/atom
校正后总能量
-68.4748
eV
原始总能量
-68.4748
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
18.7593
总磁矩
-0.0903
μB

其他信息

原型 ID

AB2C2_1273_spg11

分解产物

Sr Pu Mn

计算时间

2024-07-10 19:48:43.985711

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: agm012500293).

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 agm012500293
data_agm012500293
_cell_length_a     15.09656
_cell_length_b     15.09656
_cell_length_c     4.83226
_cell_angle_alpha  75.60554
_cell_angle_beta   75.60554
_cell_angle_gamma  17.01865
_cell_volume       311.98267
_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
  Sr1 Sr 0.93972 0.93972 0.84451 1.00000
  Sr2 Sr 0.65264 0.65264 0.51030 1.00000
  Sr3 Sr 0.34736 0.34736 0.48970 1.00000
  Sr4 Sr 0.06028 0.06028 0.15549 1.00000
  Pu1 Pu 0.77928 0.77928 0.10213 1.00000
  Pu2 Pu 0.22072 0.22072 0.89787 1.00000
  Mn1 Mn 0.52335 0.52335 0.71403 1.00000
  Mn2 Mn 0.76411 0.76411 0.58187 1.00000
  Mn3 Mn 0.47665 0.47665 0.28597 1.00000
  Mn4 Mn 0.23589 0.23589 0.41813 1.00000
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