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Sr2MnGe3Pd4

Alexandria ALEX

Alex-ID: agm004512980 · 空间群: P-4m2 (#115)

基础信息

化学式
Sr2MnGe3Pd4
Alex-ID
agm004512980
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
201.94
ų
晶胞参数 a
4.3719
Å
晶胞参数 b
4.3719
Å
晶胞参数 c
10.5653
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2MnGe3Pd4
Sr
2.00 · 20.0%
Mn
1.00 · 10.0%
Ge
3.00 · 30.0%
Pd
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0437
eV/atom
形成能
-0.5970
eV/atom
校正后总能量
-53.1420
eV
原始总能量
-53.1420
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
5.7694
总磁矩
4.0211
μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

Sr4Ge9Pd13 SrGePd2 Sr5(GePd)6 Mn

计算时间

2022-06-21 09:42:38.259252

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: agm004512980).

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 agm004512980
data_agm004512980
_cell_length_a     4.37186
_cell_length_b     4.37186
_cell_length_c     10.56534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.93691
_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 0.50000 0.00000 0.24824 1.00000
  Sr2 Sr 0.00000 0.50000 0.75176 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.87614 1.00000
  Ge3 Ge 0.00000 0.50000 0.12386 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.63621 1.00000
  Pd4 Pd 0.00000 0.50000 0.36379 1.00000
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