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Pr2GaSiGe

Alexandria ALEX

Alex-ID: agm005000508 · 空间群: P2_1/m (#11)

基础信息

化学式
Pr2GaSiGe
Alex-ID
agm005000508
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
257.34
ų
晶胞参数 a
4.1371
Å
晶胞参数 b
7.2864
Å
晶胞参数 c
8.9652
Å
α 角
107.78
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2GaSiGe
Pr
4.00 · 40.0%
Ga
2.00 · 20.0%
Si
2.00 · 20.0%
Ge
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2079
eV/atom
形成能
-0.5474
eV/atom
校正后总能量
-50.7493
eV
原始总能量
-50.7493
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0106
eV
费米能级态密度
3.9145
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1539_spg11

分解产物

PrGaSi PrGe

计算时间

2022-08-04 18:36:37.804460

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: agm005000508).

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 agm005000508
data_agm005000508
_cell_length_a     4.13714
_cell_length_b     7.28641
_cell_length_c     8.96519
_cell_angle_alpha  107.78380
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.34108
_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 0.75000 0.81459 0.58305 1.00000
  Pr2 Pr 0.75000 0.74158 0.03391 1.00000
  Pr3 Pr 0.25000 0.18541 0.41695 1.00000
  Pr4 Pr 0.25000 0.25842 0.96609 1.00000
  Ga1 Ga 0.25000 0.50935 0.73253 1.00000
  Ga2 Ga 0.75000 0.49065 0.26747 1.00000
  Si1 Si 0.25000 0.70123 0.29594 1.00000
  Si2 Si 0.75000 0.29877 0.70406 1.00000
  Ge1 Ge 0.25000 0.85206 0.82797 1.00000
  Ge2 Ge 0.75000 0.14794 0.17203 1.00000
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