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Pr5Mg2In5

Alexandria ALEX

Alex-ID: agm003374635 · 空间群: C2/m (#12)

基础信息

化学式
Pr5Mg2In5
Alex-ID
agm003374635
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
347.66
ų
晶胞参数 a
5.3385
Å
晶胞参数 b
5.7507
Å
晶胞参数 c
14.7509
Å
α 角
116.22
°
β 角
90.00
°
γ 角
117.66
°

组成

元素组成(原子分数)
组成信息
化学式
Pr5Mg2In5
Pr
5.00 · 41.7%
Mg
2.00 · 16.7%
In
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1623
eV/atom
形成能
-0.2796
eV/atom
校正后总能量
-44.3128
eV
原始总能量
-44.3128
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0239
eV
费米能级态密度
9.1245
总磁矩
0.0002
μB

其他信息

原型 ID

A2B5C5_75_spg12

分解产物

PrMgIn PrIn

计算时间

2022-02-08 19:34:22.990345

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: agm003374635).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003374635
data_agm003374635
_cell_length_a     5.33852
_cell_length_b     5.75071
_cell_length_c     14.75094
_cell_angle_alpha  116.21901
_cell_angle_beta   90.00000
_cell_angle_gamma  117.65597
_cell_volume       347.65868
_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 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.66099 0.32198 0.00349 1.00000
  Pr3 Pr 0.74520 0.49041 0.31095 1.00000
  Pr4 Pr 0.25480 0.50959 0.68905 1.00000
  Pr5 Pr 0.33901 0.67802 0.99651 1.00000
  Mg1 Mg 0.99480 0.98960 0.79885 1.00000
  Mg2 Mg 0.00520 0.01040 0.20115 1.00000
  In1 In 0.13848 0.27697 0.43130 1.00000
  In2 In 0.65723 0.31446 0.78246 1.00000
  In3 In 0.34277 0.68554 0.21754 1.00000
  In4 In 0.86152 0.72303 0.56870 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
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