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Pa2SiAs

Alexandria ALEX

Alex-ID: agm005708177 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式
Pa2SiAs
Alex-ID
agm005708177
元素数
3
位点数
16
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
386.42
ų
晶胞参数 a
5.7801
Å
晶胞参数 b
5.7801
Å
晶胞参数 c
11.5662
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
Pa2SiAs
Pa
8.00 · 50.0%
Si
4.00 · 25.0%
As
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0516
eV/atom
形成能
-0.7335
eV/atom
校正后总能量
-128.0151
eV
原始总能量
-128.0150
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
21.4989
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_790_spg15

分解产物

Pa5Si4 PaSi2 PaAs

计算时间

2023-07-13 12:45:49.389690

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: agm005708177).

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 agm005708177
data_agm005708177
_cell_length_a     5.78007
_cell_length_b     5.78009
_cell_length_c     11.56625
_cell_angle_alpha  89.99952
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.42049
_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 0.74956 0.00002 0.87724 1.00000
  Pa2 Pa 0.25044 0.99998 0.12276 1.00000
  Pa3 Pa 0.74956 0.49998 0.62276 1.00000
  Pa4 Pa 0.25044 0.50002 0.37724 1.00000
  Pa5 Pa 0.75043 0.49986 0.12723 1.00000
  Pa6 Pa 0.24957 0.50014 0.87277 1.00000
  Pa7 Pa 0.75043 0.00014 0.37277 1.00000
  Pa8 Pa 0.24957 0.99986 0.62723 1.00000
  Si1 Si 0.24953 0.49985 0.62501 1.00000
  Si2 Si 0.75047 0.50015 0.37499 1.00000
  Si3 Si 0.24953 0.00015 0.87499 1.00000
  Si4 Si 0.75047 0.99985 0.12501 1.00000
  As1 As 0.25045 0.00002 0.37499 1.00000
  As2 As 0.74955 0.99998 0.62501 1.00000
  As3 As 0.25045 0.49998 0.12501 1.00000
  As4 As 0.74955 0.50002 0.87499 1.00000
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