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Pm2CuAg2

Alexandria ALEX

Alex-ID: agm003403151 · 空间群: C2/m (#12)

基础信息

化学式
Pm2CuAg2
Alex-ID
agm003403151
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
236.01
ų
晶胞参数 a
4.0948
Å
晶胞参数 b
5.6904
Å
晶胞参数 c
11.0993
Å
α 角
91.36
°
β 角
79.37
°
γ 角
68.91
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2CuAg2
Pm
4.00 · 40.0%
Cu
2.00 · 20.0%
Ag
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0218
eV/atom
形成能
-0.2227
eV/atom
校正后总能量
-40.9543
eV
原始总能量
-40.9543
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0397
eV
费米能级态密度
6.3002
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_33_spg12

分解产物

Pm2Cu2Ag PmAg2 PmAg

计算时间

2022-02-10 07:24:39.023635

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: agm003403151).

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 agm003403151
data_agm003403151
_cell_length_a     4.09476
_cell_length_b     5.69038
_cell_length_c     11.09932
_cell_angle_alpha  91.35970
_cell_angle_beta   79.37034
_cell_angle_gamma  68.91228
_cell_volume       236.01468
_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 0.66376 0.33538 0.33711 1.00000
  Pm2 Pm 0.92903 0.25940 0.88255 1.00000
  Pm3 Pm 0.33624 0.66462 0.66289 1.00000
  Pm4 Pm 0.07097 0.74060 0.11745 1.00000
  Cu1 Cu 0.61427 0.08844 0.68302 1.00000
  Cu2 Cu 0.38573 0.91156 0.31698 1.00000
  Ag1 Ag 0.11213 0.22649 0.54926 1.00000
  Ag2 Ag 0.64257 0.82755 0.88730 1.00000
  Ag3 Ag 0.88787 0.77351 0.45074 1.00000
  Ag4 Ag 0.35743 0.17245 0.11270 1.00000
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