Mn2Pd5Au

Alexandria ALEX

Alex-ID: agm045995506 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Mn2Pd5Au

Alex-ID

agm045995506

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

123.65

Å³

晶胞参数 a

5.5786

晶胞参数 b

5.5786

晶胞参数 c

5.5786

α 角

119.51

β 角

119.51

γ 角

90.85

组成

元素组成（原子分数）

组成信息

化学式

Mn2Pd5Au

2.00 · 25.0%

5.00 · 62.5%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.0097

eV/atom

形成能

-0.2255

eV/atom

校正后总能量

-49.3850

原始总能量

-49.3850

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.9779

总磁矩

8.8731

μB

其他信息

原型 ID

AB2C5_257_spg139

分解产物

Mn2Pd5Au

计算时间

2024-09-30 12:50:46.687910

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: agm045995506).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm045995506
data_agm045995506
_cell_length_a     5.57860
_cell_length_b     5.57860
_cell_length_c     5.57860
_cell_angle_alpha  119.51263
_cell_angle_beta   119.51263
_cell_angle_gamma  90.84624
_cell_volume       123.65083
_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
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.00000 0.50000 0.00000 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000

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