导航

HEAS Data Platform · 材料科学计算数据库

Mg5(Zn6Pd)2

Alexandria ALEX

Alex-ID: agm005685248 · 空间群: C2/m (#12)

基础信息

化学式
Mg5(Zn6Pd)2
Alex-ID
agm005685248
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
319.14
ų
晶胞参数 a
6.7556
Å
晶胞参数 b
7.1983
Å
晶胞参数 c
7.4850
Å
α 角
61.26
°
β 角
89.72
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg5(Zn6Pd)2
Mg
5.00 · 26.3%
Zn
12.00 · 63.2%
Pd
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.1123
eV/atom
形成能
-0.1514
eV/atom
校正后总能量
-36.5743
eV
原始总能量
-36.5743
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0706
eV
费米能级态密度
6.5181
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_28_spg12

分解产物

MgZn2 Mg2Zn3Pd Zn

计算时间

2023-06-25 23:31:09.036517

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: agm005685248).

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 agm005685248
data_agm005685248
_cell_length_a     6.75557
_cell_length_b     7.19826
_cell_length_c     7.48504
_cell_angle_alpha  61.25950
_cell_angle_beta   89.72163
_cell_angle_gamma  90.00000
_cell_volume       319.13945
_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 0.56727 0.76091 0.47818 1.00000
  Mg2 Mg 0.00848 0.68884 0.62233 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.99152 0.31116 0.37767 1.00000
  Mg5 Mg 0.43273 0.23909 0.52182 1.00000
  Zn1 Zn 0.09590 0.09727 0.80545 1.00000
  Zn2 Zn 0.75307 0.33168 0.70402 1.00000
  Zn3 Zn 0.75307 0.96429 0.70402 1.00000
  Zn4 Zn 0.33449 0.41751 0.76926 1.00000
  Zn5 Zn 0.33449 0.81323 0.76926 1.00000
  Zn6 Zn 0.67369 0.55423 0.89154 1.00000
  Zn7 Zn 0.32631 0.44577 0.10846 1.00000
  Zn8 Zn 0.66551 0.58249 0.23074 1.00000
  Zn9 Zn 0.66551 0.18677 0.23074 1.00000
  Zn10 Zn 0.24693 0.66832 0.29598 1.00000
  Zn11 Zn 0.24693 0.03571 0.29598 1.00000
  Zn12 Zn 0.90410 0.90273 0.19455 1.00000
  Pd1 Pd 0.00000 0.69517 0.00000 1.00000
  Pd2 Pd 1.00000 0.30483 1.00000 1.00000
获取直接链接