Sr3(GaAs2)2

Alexandria ALEX

Alex-ID: agm005642380 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Sr3(GaAs2)2

Alex-ID

agm005642380

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

534.76

Å³

晶胞参数 a

8.1139

晶胞参数 b

8.3550

晶胞参数 c

8.9386

α 角

117.86

β 角

93.02

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr3(GaAs2)2

6.00 · 33.3%

4.00 · 22.2%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.1228

eV/atom

形成能

-0.7523

eV/atom

校正后总能量

-72.9928

原始总能量

-72.9928

电子结构

间接带隙

0.3818

直接带隙

0.4066

费米能级态密度

0.0543

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C4_706_spg15

分解产物

Sr3(GaAs2)2

计算时间

2023-06-27 00:47:22.264724

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: agm005642380).

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 agm005642380
data_agm005642380
_cell_length_a     8.11388
_cell_length_b     8.35496
_cell_length_c     8.93862
_cell_angle_alpha  117.86255
_cell_angle_beta   93.01744
_cell_angle_gamma  90.00000
_cell_volume       534.76012
_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 0.13294 0.77926 0.74454 1.00000
  Sr2 Sr 0.36706 0.03472 0.25546 1.00000
  Sr3 Sr 0.86706 0.22074 0.25546 1.00000
  Sr4 Sr 0.63294 0.96528 0.74454 1.00000
  Sr5 Sr 0.75000 0.51844 1.00000 1.00000
  Sr6 Sr 0.25000 0.48156 0.00000 1.00000
  Ga1 Ga 0.53114 0.56350 0.33569 1.00000
  Ga2 Ga 0.96886 0.22782 0.66431 1.00000
  Ga3 Ga 0.46886 0.43650 0.66431 1.00000
  Ga4 Ga 0.03114 0.77218 0.33569 1.00000
  As1 As 0.48787 0.72968 0.90490 1.00000
  As2 As 0.01213 0.82479 0.09510 1.00000
  As3 As 0.51213 0.27032 0.09510 1.00000
  As4 As 0.98787 0.17521 0.90490 1.00000
  As5 As 0.82782 0.65109 0.45077 1.00000
  As6 As 0.67218 0.20032 0.54923 1.00000
  As7 As 0.17218 0.34891 0.54923 1.00000
  As8 As 0.32782 0.79968 0.45077 1.00000

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