Pr2Sc2Ge2N

Alexandria ALEX

Alex-ID: agm024662831 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Pr2Sc2Ge2N

Alex-ID

agm024662831

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

151.69

Å³

晶胞参数 a

8.5141

晶胞参数 b

8.5141

晶胞参数 c

8.5141

α 角

150.24

β 角

150.24

γ 角

42.59

组成

元素组成（原子分数）

组成信息

化学式

Pr2Sc2Ge2N

2.00 · 28.6%

1.00 · 14.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.2223

eV/atom

校正后总能量

-47.9654

原始总能量

-47.9654

电子结构

间接带隙

0.0000

直接带隙

0.0136

费米能级态密度

3.6648

总磁矩

0.6491

μB

其他信息

原型 ID

AB2C2D2_132_spg139

分解产物

Pr2Sc2Ge2N

计算时间

2024-11-03 21:46:15.967753

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: agm024662831).

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

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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 agm024662831
data_agm024662831
_cell_length_a     8.51405
_cell_length_b     8.51405
_cell_length_c     8.51405
_cell_angle_alpha  150.23855
_cell_angle_beta   150.23855
_cell_angle_gamma  42.59135
_cell_volume       151.69452
_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 0.16811 0.16811 0.00000 1.00000
  Pr2 Pr 0.83189 0.83189 0.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.37289 0.37289 0.00000 1.00000
  Ge2 Ge 0.62711 0.62711 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000

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