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Mg3ZnPd3

Alexandria ALEX

Alex-ID: agm005992179 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Mg3ZnPd3
Alex-ID
agm005992179
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
241.60
ų
晶胞参数 a
6.3339
Å
晶胞参数 b
6.3339
Å
晶胞参数 c
6.0260
Å
α 角
90.00
°
β 角
90.00
°
γ 角
87.96
°

组成

元素组成（原子分数）
组成信息
化学式
Mg3ZnPd3
Mg
6.00 · 42.9%
Zn
2.00 · 14.3%
Pd
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0756
eV/atom
形成能
-0.5805
eV/atom
校正后总能量
-51.4087
eV
原始总能量
-51.4087
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
4.8608
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

MgZnPd2 Mg2Zn3Pd MgPd

计算时间

2023-08-06 07:10:23.936074

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: agm005992179).

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 agm005992179
data_agm005992179
_cell_length_a     6.33391
_cell_length_b     6.33390
_cell_length_c     6.02603
_cell_angle_alpha  89.99886
_cell_angle_beta   89.99886
_cell_angle_gamma  87.96398
_cell_volume       241.60181
_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
  Mg1 Mg 0.25303 0.25303 0.49998 1.00000
  Mg2 Mg 0.25253 0.74747 0.50000 1.00000
  Mg3 Mg 0.74747 0.25253 0.50000 1.00000
  Mg4 Mg 0.28291 0.71709 1.00000 1.00000
  Mg5 Mg 0.71709 0.28291 0.00000 1.00000
  Mg6 Mg 0.74697 0.74697 0.50002 1.00000
  Zn1 Zn 0.24691 0.24691 0.99998 1.00000
  Zn2 Zn 0.75309 0.75309 0.00002 1.00000
  Pd1 Pd 1.00000 1.00000 0.76016 1.00000
  Pd2 Pd 0.50000 1.00000 0.24475 1.00000
  Pd3 Pd 1.00000 0.50000 0.24475 1.00000
  Pd4 Pd 0.50000 0.00000 0.75525 1.00000
  Pd5 Pd 0.00000 0.50000 0.75525 1.00000
  Pd6 Pd 0.00000 0.00000 0.23984 1.00000
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