Pa2Al4Zn3Ag

Alexandria ALEX

Alex-ID: agm004530207 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式

Pa2Al4Zn3Ag

Alex-ID

agm004530207

元素数

位点数

空间群

P-4m2 (#115)

晶系

tetragonal

体积

188.01

Å³

晶胞参数 a

4.1804

晶胞参数 b

4.1804

晶胞参数 c

10.7584

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

Pa2Al4Zn3Ag

2.00 · 20.0%

4.00 · 40.0%

3.00 · 30.0%

1.00 · 10.0%

能量与稳定性

凸包上方能量

0.0576

eV/atom

形成能

-0.1473

eV/atom

校正后总能量

-42.1387

原始总能量

-42.1387

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.3813

总磁矩

1.4555

μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

Zn7Ag6 PaAl3 Pa2Zn17 PaAl2

计算时间

2022-06-21 01:46:25.401913

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: agm004530207).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004530207
data_agm004530207
_cell_length_a     4.18037
_cell_length_b     4.18037
_cell_length_c     10.75838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.00830
_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 0.24704 1.00000
  Pa2 Pa 0.00000 0.50000 0.75296 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.63902 1.00000
  Al4 Al 0.00000 0.50000 0.36098 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.86306 1.00000
  Zn3 Zn 0.00000 0.50000 0.13694 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000

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