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Sr3Mg7Pd4

Alexandria ALEX

Alex-ID: agm005704404 · 空间群: C2/m (#12)

基础信息

化学式
Sr3Mg7Pd4
Alex-ID
agm005704404
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
333.53
ų
晶胞参数 a
4.4366
Å
晶胞参数 b
8.8076
Å
晶胞参数 c
9.3941
Å
α 角
72.42
°
β 角
76.34
°
γ 角
75.41
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3Mg7Pd4
Sr
3.00 · 21.4%
Mg
7.00 · 50.0%
Pd
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0278
eV/atom
形成能
-0.4766
eV/atom
校正后总能量
-43.6741
eV
原始总能量
-43.6741
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0371
eV
费米能级态密度
5.2328
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_34_spg12

分解产物

SrMg2Pd MgPd

计算时间

2023-06-29 16:50:43.196340

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: agm005704404).

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 agm005704404
data_agm005704404
_cell_length_a     4.43663
_cell_length_b     8.80763
_cell_length_c     9.39412
_cell_angle_alpha  72.42384
_cell_angle_beta   76.34127
_cell_angle_gamma  75.41225
_cell_volume       333.53097
_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 0.30797 0.17969 0.20436 1.00000
  Sr2 Sr 0.69203 0.82031 0.79564 1.00000
  Sr3 Sr 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.31661 0.84893 0.51786 1.00000
  Mg2 Mg 0.48890 0.23526 0.78695 1.00000
  Mg3 Mg 0.83144 0.41099 0.92614 1.00000
  Mg4 Mg 0.68339 0.15107 0.48214 1.00000
  Mg5 Mg 0.16856 0.58901 0.07386 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.51110 0.76474 0.21305 1.00000
  Pd1 Pd 0.66566 0.44227 0.22641 1.00000
  Pd2 Pd 0.33434 0.55773 0.77359 1.00000
  Pd3 Pd 0.89143 0.89691 0.32024 1.00000
  Pd4 Pd 0.10857 0.10309 0.67976 1.00000
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