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Sr4AsP2

Alexandria ALEX

Alex-ID: agm005994943 · 空间群: I-42d (#122)

基础信息

化学式
Sr4AsP2
Alex-ID
agm005994943
元素数
3
位点数
14
空间群
I-42d (#122)
晶系
tetragonal
体积
410.38
ų
晶胞参数 a
8.1077
Å
晶胞参数 b
8.1070
Å
晶胞参数 c
8.1096
Å
α 角
109.30
°
β 角
109.30
°
γ 角
109.80
°

组成

元素组成(原子分数)
组成信息
化学式
Sr4AsP2
Sr
8.00 · 57.1%
As
2.00 · 14.3%
P
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0521
eV/atom
形成能
-1.0332
eV/atom
校正后总能量
-58.9200
eV
原始总能量
-58.9200
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
14.5054
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C4_39_spg122

分解产物

Sr3AsP SrP

计算时间

2023-10-14 13:17:17

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: agm005994943).

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 agm005994943
data_agm005994943
_cell_length_a     8.10775
_cell_length_b     8.10704
_cell_length_c     8.10959
_cell_angle_alpha  109.29917
_cell_angle_beta   109.30274
_cell_angle_gamma  109.80143
_cell_volume       410.38034
_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
  Sr1 Sr 0.12866 0.73927 0.74844 1.00000
  Sr2 Sr 0.75884 0.51058 0.88909 1.00000
  Sr3 Sr 0.99098 0.38027 0.25139 1.00000
  Sr4 Sr 0.61975 0.87149 0.61091 1.00000
  Sr5 Sr 0.26046 0.00882 0.38897 1.00000
  Sr6 Sr 0.62149 0.86985 0.11103 1.00000
  Sr7 Sr 0.13022 0.24083 0.75156 1.00000
  Sr8 Sr 0.48959 0.37888 0.24861 1.00000
  As1 As 0.74999 0.25003 0.50005 1.00000
  As2 As 0.99994 0.99998 0.99995 1.00000
  P1 P 0.24929 0.62490 0.12412 1.00000
  P2 P 0.50071 0.12507 0.87581 1.00000
  P3 P 0.87518 0.75078 0.37588 1.00000
  P4 P 0.37490 0.49926 0.62419 1.00000
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