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Pr6MgSi2

Alexandria ALEX

Alex-ID: agm005696029 · 空间群: Immm (#71)

基础信息

化学式
Pr6MgSi2
Alex-ID
agm005696029
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
547.76
ų
晶胞参数 a
8.9316
Å
晶胞参数 b
8.9316
Å
晶胞参数 c
8.9316
Å
α 角
107.08
°
β 角
110.46
°
γ 角
110.91
°

组成

元素组成(原子分数)
组成信息
化学式
Pr6MgSi2
Pr
12.00 · 66.7%
Mg
2.00 · 11.1%
Si
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0253
eV/atom
形成能
-0.3416
eV/atom
校正后总能量
-88.4373
eV
原始总能量
-88.4373
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
18.3316
总磁矩
-0.0003
μB

其他信息

原型 ID

AB2C6_730_spg71

分解产物

Pr2MgSi2 Pr

计算时间

2023-07-08 17:13:02.701135

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: agm005696029).

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 agm005696029
data_agm005696029
_cell_length_a     8.93157
_cell_length_b     8.93157
_cell_length_c     8.93157
_cell_angle_alpha  107.07674
_cell_angle_beta   110.45673
_cell_angle_gamma  110.90674
_cell_volume       547.75803
_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 0.45439 0.27610 0.17829 1.00000
  Pr2 Pr 0.54561 0.72390 0.82171 1.00000
  Pr3 Pr 0.90219 0.72390 0.17829 1.00000
  Pr4 Pr 0.09781 0.27610 0.82171 1.00000
  Pr5 Pr 0.20702 0.75402 0.96104 1.00000
  Pr6 Pr 0.79298 0.24598 0.03896 1.00000
  Pr7 Pr 0.79298 0.75402 0.54700 1.00000
  Pr8 Pr 0.20702 0.24598 0.45300 1.00000
  Pr9 Pr 0.29843 0.97589 0.67745 1.00000
  Pr10 Pr 0.70157 0.02411 0.32255 1.00000
  Pr11 Pr 0.70157 0.37902 0.67745 1.00000
  Pr12 Pr 0.29843 0.62098 0.32255 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.38729 0.88729 1.00000
  Si2 Si 0.50000 0.61271 0.11271 1.00000
  Si3 Si 0.36008 1.00000 0.36008 1.00000
  Si4 Si 0.63992 0.00000 0.63992 1.00000
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