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PmAl3Cu

Alexandria ALEX

Alex-ID: agm005807439 · 空间群: I4mm (#107)

基础信息

化学式
PmAl3Cu
Alex-ID
agm005807439
元素数
3
位点数
5
空间群
I4mm (#107)
晶系
tetragonal
体积
94.65
ų
晶胞参数 a
4.2138
Å
晶胞参数 b
4.2132
Å
晶胞参数 c
6.1096
Å
α 角
69.80
°
β 角
69.79
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
PmAl3Cu
Pm
1.00 · 20.0%
Al
3.00 · 60.0%
Cu
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4599
eV/atom
校正后总能量
-22.4467
eV
原始总能量
-22.4467
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.3897
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4_spg107

分解产物

PmAl3Cu

计算时间

2023-07-02 17:36:32.133618

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: agm005807439).

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 agm005807439
data_agm005807439
_cell_length_a     4.21376
_cell_length_b     4.21317
_cell_length_c     6.10960
_cell_angle_alpha  69.80221
_cell_angle_beta   69.79436
_cell_angle_gamma  90.01255
_cell_volume       94.64788
_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 0.39437 0.19775 0.91728 1.00000
  Al1 Al 0.64364 0.94630 0.41853 1.00000
  Al2 Al 0.14297 0.44728 0.41850 1.00000
  Al3 Al 0.80189 0.60520 0.10127 1.00000
  Cu1 Cu 0.02489 0.82865 0.65555 1.00000
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