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Pa2Zn12Au5

Alexandria ALEX

Alex-ID: agm005679371 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pa2Zn12Au5
Alex-ID
agm005679371
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
329.58
ų
晶胞参数 a
6.9467
Å
晶胞参数 b
6.9467
Å
晶胞参数 c
6.9467
Å
α 角
83.71
°
β 角
83.71
°
γ 角
83.71
°

组成

元素组成（原子分数）
组成信息
化学式
Pa2Zn12Au5
Pa
2.00 · 10.5%
Zn
12.00 · 63.2%
Au
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.0724
eV/atom
形成能
-0.1465
eV/atom
校正后总能量
-53.5065
eV
原始总能量
-53.5065
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
11.7388
总磁矩
0.8572
μB

其他信息

原型 ID

A2B5C12_0_spg166

分解产物

Pa2Zn16Au Pa2ZnAu3 Zn3Au

计算时间

2023-06-26 15:24:16.180968

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: agm005679371).

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 agm005679371
data_agm005679371
_cell_length_a     6.94667
_cell_length_b     6.94667
_cell_length_c     6.94667
_cell_angle_alpha  83.70996
_cell_angle_beta   83.70997
_cell_angle_gamma  83.70997
_cell_volume       329.57799
_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 0.65589 0.65589 0.65589 1.00000
  Pa2 Pa 0.34411 0.34411 0.34411 1.00000
  Zn1 Zn 0.30496 0.69504 1.00000 1.00000
  Zn2 Zn 0.69504 0.00000 0.30496 1.00000
  Zn3 Zn 0.00000 0.30496 0.69504 1.00000
  Zn4 Zn 0.69504 0.30496 0.00000 1.00000
  Zn5 Zn 0.30496 1.00000 0.69504 1.00000
  Zn6 Zn 1.00000 0.69504 0.30496 1.00000
  Zn7 Zn 0.35353 0.35353 0.82802 1.00000
  Zn8 Zn 0.35353 0.82802 0.35353 1.00000
  Zn9 Zn 0.82802 0.35353 0.35353 1.00000
  Zn10 Zn 0.64647 0.17198 0.64647 1.00000
  Zn11 Zn 0.64647 0.64647 0.17198 1.00000
  Zn12 Zn 0.17198 0.64647 0.64647 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.50000 0.00000 0.00000 1.00000
  Au4 Au 0.89102 0.89102 0.89102 1.00000
  Au5 Au 0.10898 0.10898 0.10898 1.00000
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