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Pr2ErAg3

Alexandria ALEX

Alex-ID: agm034142301 · 空间群: P-3m1 (#164)

基础信息

化学式
Pr2ErAg3
Alex-ID
agm034142301
元素数
3
位点数
12
空间群
P-3m1 (#164)
晶系
trigonal
体积
311.30
ų
晶胞参数 a
5.2722
Å
晶胞参数 b
5.2722
Å
晶胞参数 c
12.9320
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2ErAg3
Pr
4.00 · 33.3%
Er
2.00 · 16.7%
Ag
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0180
eV/atom
形成能
-0.2603
eV/atom
校正后总能量
-48.4925
eV
原始总能量
-48.4925
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0270
eV
费米能级态密度
10.5957
总磁矩
-0.0004
μB

其他信息

原型 ID

AB2C3_2307_spg63

分解产物

PrErAg2 PrAg

计算时间

2025-04-14 23:06:54

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: agm034142301).

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 agm034142301
data_agm034142301
_cell_length_a     5.27216
_cell_length_b     5.27216
_cell_length_c     12.93200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       311.29634
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.33333 0.66667 0.67099 1.00000
  Pr3 Pr 0.66667 0.33333 0.32901 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.33333 0.66667 0.16531 1.00000
  Er2 Er 0.66667 0.33333 0.83469 1.00000
  Ag1 Ag 0.33333 0.66667 0.91785 1.00000
  Ag2 Ag 0.66667 0.33333 0.59088 1.00000
  Ag3 Ag 0.00000 0.00000 0.24414 1.00000
  Ag4 Ag 0.00000 0.00000 0.75586 1.00000
  Ag5 Ag 0.33333 0.66667 0.40912 1.00000
  Ag6 Ag 0.66667 0.33333 0.08215 1.00000
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