导航

HEAS Data Platform · 材料科学计算数据库

MgMn2Pd9

Alexandria ALEX

Alex-ID: agm005884875 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
MgMn2Pd9
Alex-ID
agm005884875
元素数
3
位点数
12
空间群
P4/mmm (#123)
晶系
tetragonal
体积
183.15
ų
晶胞参数 a
3.9356
Å
晶胞参数 b
3.9356
Å
晶胞参数 c
11.8244
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
MgMn2Pd9
Mg
1.00 · 8.3%
Mn
2.00 · 16.7%
Pd
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0054
eV/atom
形成能
-0.3049
eV/atom
校正后总能量
-70.3278
eV
原始总能量
-70.3278
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
13.9298
总磁矩
8.6226
μB

其他信息

原型 ID

AB2C9_10_spg123

分解产物

MgMn4Pd15 MgPd3

计算时间

2023-07-24 11:13:08.192969

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: agm005884875).

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 agm005884875
data_agm005884875
_cell_length_a     3.93558
_cell_length_b     3.93558
_cell_length_c     11.82442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.14634
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.33386 1.00000
  Mn2 Mn 0.00000 0.00000 0.66614 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.33523 1.00000
  Pd3 Pd 0.50000 0.50000 0.66477 1.00000
  Pd4 Pd 0.50000 0.00000 0.17033 1.00000
  Pd5 Pd 0.50000 0.00000 0.50000 1.00000
  Pd6 Pd 0.50000 0.00000 0.82967 1.00000
  Pd7 Pd 0.00000 0.50000 0.17033 1.00000
  Pd8 Pd 0.00000 0.50000 0.50000 1.00000
  Pd9 Pd 0.00000 0.50000 0.82967 1.00000
获取直接链接