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Pm2ErAg3

Alexandria ALEX

Alex-ID: agm017103418 · 空间群: Cmmm (#65)

基础信息

化学式
Pm2ErAg3
Alex-ID
agm017103418
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
301.34
ų
晶胞参数 a
8.1974
Å
晶胞参数 b
8.1974
Å
晶胞参数 c
7.4926
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.24
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2ErAg3
Pm
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
0.0036
eV/atom
形成能
-0.2908
eV/atom
校正后总能量
-48.7252
eV
原始总能量
-48.7252
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0185
eV
费米能级态密度
7.8525
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_229_spg2

分解产物

PmErAg2 PmAg

计算时间

2025-01-30 15:15:53

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: agm017103418).

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 agm017103418
data_agm017103418
_cell_length_a     8.19743
_cell_length_b     8.19743
_cell_length_c     7.49257
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.23716
_cell_volume       301.33782
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.83406 0.16594 0.00000 1.00000
  Pm4 Pm 0.16594 0.83406 0.00000 1.00000
  Er1 Er 0.83260 0.16740 0.50000 1.00000
  Er2 Er 0.16740 0.83260 0.50000 1.00000
  Ag1 Ag 0.32940 0.67060 0.26421 1.00000
  Ag2 Ag 0.00000 0.00000 0.74067 1.00000
  Ag3 Ag 0.67060 0.32940 0.73579 1.00000
  Ag4 Ag 0.32940 0.67060 0.73579 1.00000
  Ag5 Ag 0.67060 0.32940 0.26421 1.00000
  Ag6 Ag 0.00000 0.00000 0.25933 1.00000
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