导航

HEAS Data Platform · 材料科学计算数据库

Pr2Al3InAg4

Alexandria ALEX

Alex-ID: agm004530697 · 空间群: P-4m2 (#115)

基础信息

化学式
Pr2Al3InAg4
Alex-ID
agm004530697
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
220.15
ų
晶胞参数 a
4.4702
Å
晶胞参数 b
4.4702
Å
晶胞参数 c
11.0171
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
Pr2Al3InAg4
Pr
2.00 · 20.0%
Al
3.00 · 30.0%
In
1.00 · 10.0%
Ag
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0424
eV/atom
形成能
-0.3169
eV/atom
校正后总能量
-38.1480
eV
原始总能量
-38.1480
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
5.5150
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

Pr2(AlAg)5 Pr3Al7Ag2 PrInAg2 PrIn3

计算时间

2022-06-21 00:57:21.189700

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: agm004530697).

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 agm004530697
data_agm004530697
_cell_length_a     4.47016
_cell_length_b     4.47016
_cell_length_c     11.01711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.14777
_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 0.24194 1.00000
  Pr2 Pr 0.00000 0.50000 0.75806 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.87327 1.00000
  Al3 Al 0.00000 0.50000 0.12673 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.64441 1.00000
  Ag4 Ag 0.00000 0.50000 0.35559 1.00000
获取直接链接