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Pa2Al3Zn4Ag

Alexandria ALEX

Alex-ID: agm004530206 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式
Pa2Al3Zn4Ag
Alex-ID
agm004530206
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
186.79
ų
晶胞参数 a
4.1856
Å
晶胞参数 b
4.1856
Å
晶胞参数 c
10.6619
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pa2Al3Zn4Ag
Pa
2.00 · 20.0%
Al
3.00 · 30.0%
Zn
4.00 · 40.0%
Ag
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0856
eV/atom
形成能
-0.1059
eV/atom
校正后总能量
-39.2575
eV
原始总能量
-39.2575
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0104
eV
费米能级态密度
10.5469
总磁矩
0.9970
μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

Pa2Zn16Ag Pa2Al3Zn PaAl2 ZnAg2

计算时间

2022-06-21 01:12:55.505088

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: agm004530206).

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 agm004530206
data_agm004530206
_cell_length_a     4.18565
_cell_length_b     4.18565
_cell_length_c     10.66187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.79230
_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
  Pa1 Pa 0.50000 0.00000 0.24485 1.00000
  Pa2 Pa 0.00000 0.50000 0.75515 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.86590 1.00000
  Al3 Al 0.00000 0.50000 0.13410 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.64168 1.00000
  Zn4 Zn 0.00000 0.50000 0.35832 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
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