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SrP3

Alexandria ALEX

Alex-ID: agm005259089 · 空间群: C2/m (#12)

基础信息

化学式
SrP3
Alex-ID
agm005259089
元素数
2
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
360.69
ų
晶胞参数 a
6.8659
Å
晶胞参数 b
6.8659
Å
晶胞参数 c
8.6310
Å
α 角
78.59
°
β 角
78.59
°
γ 角
65.81
°

组成

元素组成(原子分数)
组成信息
化学式
SrP3
Sr
4.00 · 25.0%
P
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6416
eV/atom
校正后总能量
-81.9418
eV
原始总能量
-81.9418
eV

电子结构

间接带隙
0.3654
eV
直接带隙
0.3654
eV
费米能级态密度
0.3109
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_1914_spg12

分解产物

SrP3

计算时间

2023-05-07 10:22:17.228683

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: agm005259089).

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 agm005259089
data_agm005259089
_cell_length_a     6.86588
_cell_length_b     6.86588
_cell_length_c     8.63104
_cell_angle_alpha  78.58671
_cell_angle_beta   78.58671
_cell_angle_gamma  65.81215
_cell_volume       360.69277
_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 0.04206 0.04206 0.25888 1.00000
  Sr2 Sr 0.70654 0.70654 0.22417 1.00000
  Sr3 Sr 0.29346 0.29346 0.77583 1.00000
  Sr4 Sr 0.95794 0.95794 0.74112 1.00000
  P1 P 0.36078 0.83533 0.97601 1.00000
  P2 P 0.09572 0.60257 0.48734 1.00000
  P3 P 0.32634 0.32634 0.16193 1.00000
  P4 P 0.39743 0.90428 0.51266 1.00000
  P5 P 0.41690 0.41690 0.36680 1.00000
  P6 P 0.67366 0.67366 0.83807 1.00000
  P7 P 0.60257 0.09572 0.48734 1.00000
  P8 P 0.58310 0.58310 0.63320 1.00000
  P9 P 0.63922 0.16467 0.02399 1.00000
  P10 P 0.90428 0.39743 0.51266 1.00000
  P11 P 0.83533 0.36078 0.97601 1.00000
  P12 P 0.16467 0.63922 0.02399 1.00000
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