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Pm(GeAu)3

Alexandria ALEX

Alex-ID: agm003547697 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Pm(GeAu)3
Alex-ID
agm003547697
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
323.73
ų
晶胞参数 a
8.0147
Å
晶胞参数 b
8.0147
Å
晶胞参数 c
7.4350
Å
α 角
57.39
°
β 角
57.39
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm(GeAu)3
Pm
2.00 · 14.3%
Ge
6.00 · 42.9%
Au
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1494
eV/atom
形成能
-0.2426
eV/atom
校正后总能量
-60.2661
eV
原始总能量
-60.2661
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0190
eV
费米能级态密度
8.2616
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_300_spg148

分解产物

Pm3Ge4Au7 Au Ge

计算时间

2022-03-24 16:59:53.202356

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: agm003547697).

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 agm003547697
data_agm003547697
_cell_length_a     8.01466
_cell_length_b     8.01466
_cell_length_c     7.43495
_cell_angle_alpha  57.38542
_cell_angle_beta   57.38542
_cell_angle_gamma  60.00000
_cell_volume       323.73444
_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 0.33444 0.33444 0.99669 1.00000
  Pm2 Pm 0.66556 0.66556 0.00331 1.00000
  Ge1 Ge 0.41486 0.76390 0.72865 1.00000
  Ge2 Ge 0.76390 0.09258 0.72865 1.00000
  Ge3 Ge 0.09258 0.41486 0.72865 1.00000
  Ge4 Ge 0.90742 0.58514 0.27135 1.00000
  Ge5 Ge 0.23610 0.90742 0.27135 1.00000
  Ge6 Ge 0.58514 0.23610 0.27135 1.00000
  Au1 Au 0.23564 0.58142 0.26988 1.00000
  Au2 Au 0.91306 0.23564 0.26988 1.00000
  Au3 Au 0.58142 0.91306 0.26988 1.00000
  Au4 Au 0.41858 0.08694 0.73012 1.00000
  Au5 Au 0.08694 0.76436 0.73012 1.00000
  Au6 Au 0.76436 0.41858 0.73012 1.00000
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