P2PbAu2

Alexandria ALEX

Alex-ID: agm005506441 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

P2PbAu2

Alex-ID

agm005506441

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

199.01

Å³

晶胞参数 a

7.8725

晶胞参数 b

7.8725

晶胞参数 c

3.2111

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

P2PbAu2

4.00 · 40.0%

2.00 · 20.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.5009

eV/atom

形成能

0.3715

eV/atom

校正后总能量

-38.4506

原始总能量

-38.4506

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.5814

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2_3_spg127

分解产物

P2PbAu2

计算时间

2023-03-20 12:16:01.468758

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: agm005506441).

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 agm005506441
data_agm005506441
_cell_length_a     7.87247
_cell_length_b     7.87247
_cell_length_c     3.21114
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.01273
_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
  P1 P 0.67994 0.17994 0.50000 1.00000
  P2 P 0.32006 0.82006 0.50000 1.00000
  P3 P 0.17994 0.32006 0.50000 1.00000
  P4 P 0.82006 0.67994 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.13063 0.63063 0.00000 1.00000
  Au2 Au 0.86937 0.36937 0.00000 1.00000
  Au3 Au 0.63063 0.86937 0.00000 1.00000
  Au4 Au 0.36937 0.13063 0.00000 1.00000

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