Mg6Pd2Rh

Alexandria ALEX

Alex-ID: agm003491237 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Mg6Pd2Rh

Alex-ID

agm003491237

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

185.25

Å³

晶胞参数 a

4.4128

晶胞参数 b

6.2900

晶胞参数 c

7.6900

α 角

114.14

β 角

106.38

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mg6Pd2Rh

6.00 · 66.7%

2.00 · 22.2%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.1412

eV/atom

形成能

-0.3650

eV/atom

校正后总能量

-30.5901

原始总能量

-30.5901

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.1207

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_663_spg12

分解产物

Mg2Pd MgPd Mg5Rh2

计算时间

2022-02-28 14:01:19.527356

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: agm003491237).

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 agm003491237
data_agm003491237
_cell_length_a     4.41285
_cell_length_b     6.28996
_cell_length_c     7.69004
_cell_angle_alpha  114.14004
_cell_angle_beta   106.38000
_cell_angle_gamma  90.00000
_cell_volume       185.24882
_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 0.16417 0.40939 0.32804 1.00000
  Mg2 Mg 0.83583 0.08135 0.67196 1.00000
  Mg3 Mg 0.83583 0.59061 0.67196 1.00000
  Mg4 Mg 0.50000 0.24354 0.00000 1.00000
  Mg5 Mg 0.16417 0.91865 0.32804 1.00000
  Mg6 Mg 0.50000 0.75646 1.00000 1.00000
  Pd1 Pd 0.66684 0.66679 0.33358 1.00000
  Pd2 Pd 0.33316 0.33321 0.66642 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000

获取直接链接