导航

HEAS Data Platform · 材料科学计算数据库

Mg5Sc9Pd4

Alexandria ALEX

Alex-ID: agm008570607 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Mg5Sc9Pd4
Alex-ID
agm008570607
元素数
3
位点数
18
空间群
P4/mmm (#123)
晶系
tetragonal
体积
385.24
ų
晶胞参数 a
10.4752
Å
晶胞参数 b
10.4752
Å
晶胞参数 c
3.5108
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
Mg5Sc9Pd4
Mg
5.00 · 27.8%
Sc
9.00 · 50.0%
Pd
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0093
eV/atom
形成能
-0.4493
eV/atom
校正后总能量
-93.8159
eV
原始总能量
-93.8159
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
18.1165
总磁矩
0.0000
μB

其他信息

原型 ID

A4B5C9_7_spg123

分解产物

MgScPd Sc2Pd Mg4Sc5Pd2

计算时间

2024-11-02 01:39:19.867340

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: agm008570607).

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 agm008570607
data_agm008570607
_cell_length_a     10.47525
_cell_length_b     10.47525
_cell_length_c     3.51080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.24321
_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 0.14645 0.50000 0.00000 1.00000
  Mg2 Mg 0.85355 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.14645 0.00000 1.00000
  Mg4 Mg 0.50000 0.85355 0.00000 1.00000
  Mg5 Mg 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.33246 0.33246 0.50000 1.00000
  Sc2 Sc 0.66754 0.66754 0.50000 1.00000
  Sc3 Sc 0.66754 0.33246 0.50000 1.00000
  Sc4 Sc 0.33246 0.66754 0.50000 1.00000
  Sc5 Sc 0.27465 0.00000 0.50000 1.00000
  Sc6 Sc 0.72535 0.00000 0.50000 1.00000
  Sc7 Sc 0.00000 0.27465 0.50000 1.00000
  Sc8 Sc 0.00000 0.72535 0.50000 1.00000
  Sc9 Sc 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.19604 0.19604 0.00000 1.00000
  Pd2 Pd 0.80396 0.80396 0.00000 1.00000
  Pd3 Pd 0.80396 0.19604 0.00000 1.00000
  Pd4 Pd 0.19604 0.80396 0.00000 1.00000
获取直接链接