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Sr2Pu5Mn2

Alexandria ALEX

Alex-ID: agm009508178 · 空间群: P1 (#1)

基础信息

化学式
Sr2Pu5Mn2
Alex-ID
agm009508178
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
241.01
ų
晶胞参数 a
4.1549
Å
晶胞参数 b
4.3917
Å
晶胞参数 c
13.4342
Å
α 角
90.74
°
β 角
94.64
°
γ 角
80.54
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Pu5Mn2
Sr
2.00 · 22.2%
Pu
5.00 · 55.6%
Mn
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.3178
eV/atom
形成能
0.3178
eV/atom
校正后总能量
-90.5178
eV
原始总能量
-90.5178
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
21.8345
总磁矩
-1.7912
μB

其他信息

原型 ID

A2B2C5_720_spg166

分解产物

Sr Pu Mn

计算时间

2024-03-07 08:27:35.641899

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: agm009508178).

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 agm009508178
data_agm009508178
_cell_length_a     4.15486
_cell_length_b     4.39173
_cell_length_c     13.43423
_cell_angle_alpha  90.73726
_cell_angle_beta   94.63791
_cell_angle_gamma  80.53740
_cell_volume       241.00743
_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 0.86292 0.55710 0.39207 1.00000
  Sr2 Sr 0.41309 0.04578 0.63125 1.00000
  Pu1 Pu 0.25174 0.02659 0.19850 1.00000
  Pu2 Pu 0.47861 0.12798 0.90508 1.00000
  Pu3 Pu 0.38337 0.53023 0.03050 1.00000
  Pu4 Pu 0.80378 0.44536 0.82593 1.00000
  Pu5 Pu 0.93731 0.97303 0.03366 1.00000
  Mn1 Mn 0.72458 0.49790 0.15507 1.00000
  Mn2 Mn 0.14461 0.79604 0.82794 1.00000
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