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Pr2Ga3Ag

Alexandria ALEX

Alex-ID: agm005636282 · 空间群: Imm2 (#44)

基础信息

化学式
Pr2Ga3Ag
Alex-ID
agm005636282
元素数
3
位点数
6
空间群
Imm2 (#44)
晶系
orthorhombic
体积
143.45
ų
晶胞参数 a
4.1281
Å
晶胞参数 b
4.4590
Å
晶胞参数 c
8.3641
Å
α 角
105.46
°
β 角
104.29
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Ga3Ag
Pr
2.00 · 33.3%
Ga
3.00 · 50.0%
Ag
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0366
eV/atom
形成能
-0.5532
eV/atom
校正后总能量
-24.8261
eV
原始总能量
-24.8261
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0260
eV
费米能级态密度
4.2527
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_55_spg44

分解产物

PrGaAg PrGa2

计算时间

2023-08-17 23:05:06.706631

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: agm005636282).

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 agm005636282
data_agm005636282
_cell_length_a     4.12814
_cell_length_b     4.45905
_cell_length_c     8.36412
_cell_angle_alpha  105.45956
_cell_angle_beta   104.28686
_cell_angle_gamma  89.99999
_cell_volume       143.44619
_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 0.13361 0.13361 0.26722 1.00000
  Pr2 Pr 0.86514 0.36514 0.73027 1.00000
  Ga1 Ga 0.70573 0.70573 0.41145 1.00000
  Ga2 Ga 0.54372 0.54372 0.08744 1.00000
  Ga3 Ga 0.29249 0.79249 0.58498 1.00000
  Ag1 Ag 0.45932 0.95932 0.91863 1.00000
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