Sr5(GaP3)2

Alexandria ALEX

Alex-ID: agm005656197 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Sr5(GaP3)2

Alex-ID

agm005656197

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

664.55

Å³

晶胞参数 a

4.1645

晶胞参数 b

11.8215

晶胞参数 c

13.4988

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

Sr5(GaP3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0165

eV/atom

形成能

-0.9124

eV/atom

校正后总能量

-117.6522

原始总能量

-117.6522

电子结构

间接带隙

0.0926

直接带隙

0.1329

费米能级态密度

2.5899

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_72_spg55

分解产物

Sr3(GaP2)2 Sr3P4 Sr3GaP3

计算时间

2023-06-20 10:43:10.082035

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: agm005656197).

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 agm005656197
data_agm005656197
_cell_length_a     4.16445
_cell_length_b     11.82147
_cell_length_c     13.49879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       664.54533
_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 0.50000 0.32491 0.48265 1.00000
  Sr2 Sr 0.50000 0.67509 0.51735 1.00000
  Sr3 Sr 0.50000 0.82491 0.01735 1.00000
  Sr4 Sr 0.50000 0.17509 0.98265 1.00000
  Sr5 Sr 0.50000 0.58098 0.25885 1.00000
  Sr6 Sr 0.50000 0.41902 0.74115 1.00000
  Sr7 Sr 0.50000 0.08098 0.24115 1.00000
  Sr8 Sr 0.50000 0.91902 0.75885 1.00000
  Sr9 Sr 0.50000 0.50000 0.00000 1.00000
  Sr10 Sr 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.31697 0.28534 1.00000
  Ga2 Ga 0.00000 0.68303 0.71466 1.00000
  Ga3 Ga 0.00000 0.81697 0.21466 1.00000
  Ga4 Ga 0.00000 0.18303 0.78534 1.00000
  P1 P 0.00000 0.15778 0.39545 1.00000
  P2 P 0.00000 0.84222 0.60455 1.00000
  P3 P 0.00000 0.65778 0.10455 1.00000
  P4 P 0.00000 0.34222 0.89545 1.00000
  P5 P 0.50000 0.33609 0.18868 1.00000
  P6 P 0.50000 0.66391 0.81132 1.00000
  P7 P 0.50000 0.83609 0.31132 1.00000
  P8 P 0.50000 0.16391 0.68868 1.00000
  P9 P 0.00000 0.50996 0.41692 1.00000
  P10 P 0.00000 0.49004 0.58308 1.00000
  P11 P 0.00000 0.00996 0.08308 1.00000
  P12 P 0.00000 0.99004 0.91692 1.00000

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