Al(P2Se)2

Alexandria ALEX

Alex-ID: agm006229997 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Al(P2Se)2

Alex-ID

agm006229997

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

1,476.31

Å³

晶胞参数 a

9.8371

晶胞参数 b

11.1793

晶胞参数 c

13.4244

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

Al(P2Se)2

8.00 · 14.3%

32.00 · 57.1%

16.00 · 28.6%

能量与稳定性

凸包上方能量

0.4621

eV/atom

形成能

0.1476

eV/atom

校正后总能量

-250.6661

原始总能量

-250.6661

电子结构

间接带隙

0.0000

直接带隙

0.0011

费米能级态密度

10.8050

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_646_spg55

分解产物

PSe Al2Se3 P

计算时间

2024-11-11 16:22:25

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: agm006229997).

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 agm006229997
data_agm006229997
_cell_length_a     9.83713
_cell_length_b     11.17931
_cell_length_c     13.42440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1476.31306
_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
  Al1 Al 0.81683 0.50000 0.80578 1.00000
  Al2 Al 0.18317 0.50000 0.19422 1.00000
  Al3 Al 0.31683 0.50000 0.69422 1.00000
  Al4 Al 0.68317 0.50000 0.30578 1.00000
  Al5 Al 0.74856 0.00000 0.88566 1.00000
  Al6 Al 0.25144 0.00000 0.11434 1.00000
  Al7 Al 0.24856 0.00000 0.61434 1.00000
  Al8 Al 0.75144 0.00000 0.38566 1.00000
  P1 P 0.98147 0.65896 0.80204 1.00000
  P2 P 0.01853 0.65896 0.19796 1.00000
  P3 P 0.48147 0.34104 0.69796 1.00000
  P4 P 0.51853 0.34104 0.30204 1.00000
  P5 P 0.01853 0.34104 0.19796 1.00000
  P6 P 0.98147 0.34104 0.80204 1.00000
  P7 P 0.51853 0.65896 0.30204 1.00000
  P8 P 0.48147 0.65896 0.69796 1.00000
  P9 P 0.85200 0.50000 0.02792 1.00000
  P10 P 0.14800 0.50000 0.97208 1.00000
  P11 P 0.35200 0.50000 0.47208 1.00000
  P12 P 0.64800 0.50000 0.52792 1.00000
  P13 P 0.61323 0.50000 0.69481 1.00000
  P14 P 0.38677 0.50000 0.30519 1.00000
  P15 P 0.11323 0.50000 0.80519 1.00000
  P16 P 0.88677 0.50000 0.19481 1.00000
  P17 P 0.75532 0.15892 0.00112 1.00000
  P18 P 0.24468 0.15892 0.99888 1.00000
  P19 P 0.25532 0.84108 0.49888 1.00000
  P20 P 0.74468 0.84108 0.50112 1.00000
  P21 P 0.24468 0.84108 0.99888 1.00000
  P22 P 0.75532 0.84108 0.00112 1.00000
  P23 P 0.74468 0.15892 0.50112 1.00000
  P24 P 0.25532 0.15892 0.49888 1.00000
  P25 P 0.48641 0.00000 0.87288 1.00000
  P26 P 0.51359 0.00000 0.12712 1.00000
  P27 P 0.98641 0.00000 0.62712 1.00000
  P28 P 0.01359 0.00000 0.37288 1.00000
  P29 P 0.75270 0.00000 0.60011 1.00000
  P30 P 0.24730 0.00000 0.39989 1.00000
  P31 P 0.25270 0.00000 0.89989 1.00000
  P32 P 0.74730 0.00000 0.10011 1.00000
  Se1 Se 0.00000 0.31919 0.00000 1.00000
  Se2 Se 0.50000 0.68081 0.50000 1.00000
  Se3 Se 0.00000 0.68081 0.00000 1.00000
  Se4 Se 0.50000 0.31919 0.50000 1.00000
  Se5 Se 0.96252 0.00000 0.79529 1.00000
  Se6 Se 0.03748 0.00000 0.20471 1.00000
  Se7 Se 0.46252 0.00000 0.70471 1.00000
  Se8 Se 0.53748 0.00000 0.29529 1.00000
  Se9 Se 0.50000 0.18723 0.00000 1.00000
  Se10 Se 0.00000 0.81277 0.50000 1.00000
  Se11 Se 0.50000 0.81277 0.00000 1.00000
  Se12 Se 0.00000 0.18723 0.50000 1.00000
  Se13 Se 0.65612 0.50000 0.94955 1.00000
  Se14 Se 0.34388 0.50000 0.05045 1.00000
  Se15 Se 0.15612 0.50000 0.55045 1.00000
  Se16 Se 0.84388 0.50000 0.44955 1.00000

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