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Sr4Pu3Mn4

Alexandria ALEX

Alex-ID: agm009978632 · 空间群: P1 (#1)

基础信息

化学式
Sr4Pu3Mn4
Alex-ID
agm009978632
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
331.58
ų
晶胞参数 a
4.6932
Å
晶胞参数 b
7.1828
Å
晶胞参数 c
9.9854
Å
α 角
85.18
°
β 角
82.26
°
γ 角
93.25
°

组成

元素组成(原子分数)
组成信息
化学式
Sr4Pu3Mn4
Sr
4.00 · 36.4%
Pu
3.00 · 27.3%
Mn
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2973
eV/atom
形成能
0.2973
eV/atom
校正后总能量
-83.1620
eV
原始总能量
-83.1620
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0206
eV
费米能级态密度
17.5640
总磁矩
6.6208
μB

其他信息

原型 ID

A3B4C4_394_spg5

分解产物

Sr Pu Mn

计算时间

2024-03-31 00:50:01

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: agm009978632).

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 agm009978632
data_agm009978632
_cell_length_a     4.69324
_cell_length_b     7.18284
_cell_length_c     9.98543
_cell_angle_alpha  85.17813
_cell_angle_beta   82.25816
_cell_angle_gamma  93.24605
_cell_volume       331.57994
_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 0.60507 0.01312 0.22125 1.00000
  Sr2 Sr 0.96036 0.86837 0.59549 1.00000
  Sr3 Sr 0.13049 0.53797 0.23760 1.00000
  Sr4 Sr 0.51020 0.34252 0.58678 1.00000
  Pu1 Pu 0.15425 0.19297 0.97181 1.00000
  Pu2 Pu 0.41133 0.51769 0.89012 1.00000
  Pu3 Pu 0.37961 0.87084 0.87075 1.00000
  Mn1 Mn 0.76270 0.15733 0.87489 1.00000
  Mn2 Mn 0.71194 0.45208 0.02975 1.00000
  Mn3 Mn 0.00610 0.49824 0.78950 1.00000
  Mn4 Mn 0.90683 0.79120 0.93575 1.00000
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