MnAl2PtRh2

Alexandria ALEX

Alex-ID: agm050185794 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

MnAl2PtRh2

Alex-ID

agm050185794

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

84.39

Å³

晶胞参数 a

4.2918

晶胞参数 b

4.2918

晶胞参数 c

5.2902

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

MnAl2PtRh2

1.00 · 16.7%

2.00 · 33.3%

1.00 · 16.7%

2.00 · 33.3%

能量与稳定性

凸包上方能量

0.0362

eV/atom

形成能

-0.8134

eV/atom

校正后总能量

-42.3318

原始总能量

-42.3318

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.6036

总磁矩

4.7417

μB

其他信息

原型 ID

ABC2D2_32_spg164

分解产物

MnAl7Rh8 Mn3AlPt4

计算时间

2024-11-03 07:31:07.284715

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: agm050185794).

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 agm050185794
data_agm050185794
_cell_length_a     4.29179
_cell_length_b     4.29179
_cell_length_c     5.29017
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       84.38731
_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 0.00000 0.00000 1.00000
  Al1 Al 0.66667 0.33333 0.68136 1.00000
  Al2 Al 0.33333 0.66667 0.31864 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.66667 0.33333 0.17657 1.00000
  Rh2 Rh 0.33333 0.66667 0.82343 1.00000

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