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Pr3U2Ga3

Alexandria ALEX

Alex-ID: agm009406446 · 空间群: Pmmm (#47)

基础信息

化学式
Pr3U2Ga3
Alex-ID
agm009406446
元素数
3
位点数
8
空间群
Pmmm (#47)
晶系
orthorhombic
体积
204.39
ų
晶胞参数 a
5.4617
Å
晶胞参数 b
5.4283
Å
晶胞参数 c
6.8939
Å
α 角
90.00
°
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
Pr3U2Ga3
Pr
3.00 · 37.5%
U
2.00 · 25.0%
Ga
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.4002
eV/atom
形成能
-0.0450
eV/atom
校正后总能量
-46.3762
eV
原始总能量
-46.3762
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
14.1904
总磁矩
3.6751
μB

其他信息

原型 ID

A2B3C3_18_spg47

分解产物

U PrGa

计算时间

2024-06-24 11:58:45.974392

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: agm009406446).

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 agm009406446
data_agm009406446
_cell_length_a     5.46174
_cell_length_b     5.42829
_cell_length_c     6.89393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.39049
_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 0.50000 0.73395 1.00000
  Pr2 Pr 0.50000 0.50000 0.26605 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  U1 U 0.00000 0.00000 0.67894 1.00000
  U2 U 0.00000 0.00000 0.32106 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.00000 0.50000 0.50000 1.00000
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