Pr3NdMg4

Alexandria ALEX

Alex-ID: agm036637974 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Pr3NdMg4

Alex-ID

agm036637974

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

238.33

Å³

晶胞参数 a

9.5708

晶胞参数 b

9.5708

晶胞参数 c

9.5708

α 角

33.54

β 角

33.54

γ 角

33.54

组成

元素组成（原子分数）

组成信息

化学式

Pr3NdMg4

3.00 · 37.5%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0044

eV/atom

形成能

-0.1113

eV/atom

校正后总能量

-26.3930

原始总能量

-26.3930

电子结构

间接带隙

0.0000

直接带隙

0.0173

费米能级态密度

10.0522

总磁矩

0.0003

μB

其他信息

原型 ID

AB3C4_447_spg12

分解产物

Pr2NdMg3 Pr5NdMg6

计算时间

2024-09-14 01:12:49.267002

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: agm036637974).

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 agm036637974
data_agm036637974
_cell_length_a     9.57078
_cell_length_b     9.57078
_cell_length_c     9.57078
_cell_angle_alpha  33.53645
_cell_angle_beta   33.53645
_cell_angle_gamma  33.53645
_cell_volume       238.33223
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.75027 0.75027 0.75027 1.00000
  Pr3 Pr 0.24973 0.24973 0.24973 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.37496 0.37496 0.37496 1.00000
  Mg2 Mg 0.87466 0.87466 0.87466 1.00000
  Mg3 Mg 0.12534 0.12534 0.12534 1.00000
  Mg4 Mg 0.62504 0.62504 0.62504 1.00000

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