SrAg(GeSe2)2

Alexandria ALEX

Alex-ID: agm004774871 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

SrAg(GeSe2)2

Alex-ID

agm004774871

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

398.45

Å³

晶胞参数 a

4.1526

晶胞参数 b

6.9375

晶胞参数 c

14.4953

α 角

90.00

β 角

90.00

γ 角

107.41

组成

元素组成（原子分数）

组成信息

化学式

SrAg(GeSe2)2

2.00 · 12.5%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.1634

eV/atom

形成能

-0.5246

eV/atom

校正后总能量

-63.8694

原始总能量

-63.8694

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.4622

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_342_spg63

分解产物

Sr2GeSe4 SrAg2GeSe4 Ag GeSe

计算时间

2022-07-14 08:49:08.397439

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: agm004774871).

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 agm004774871
data_agm004774871
_cell_length_a     4.15260
_cell_length_b     6.93748
_cell_length_c     14.49531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.41482
_cell_volume       398.44865
_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 0.12690 0.25380 0.75000 1.00000
  Sr2 Sr 0.87310 0.74620 0.25000 1.00000
  Ag1 Ag 0.84724 0.69447 0.75000 1.00000
  Ag2 Ag 0.15276 0.30553 0.25000 1.00000
  Ge1 Ge 0.37186 0.74372 0.55469 1.00000
  Ge2 Ge 0.62814 0.25628 0.05469 1.00000
  Ge3 Ge 0.62814 0.25628 0.44531 1.00000
  Ge4 Ge 0.37186 0.74372 0.94531 1.00000
  Se1 Se 0.27327 0.54654 0.10510 1.00000
  Se2 Se 0.72673 0.45346 0.60510 1.00000
  Se3 Se 0.72673 0.45346 0.89490 1.00000
  Se4 Se 0.27327 0.54654 0.39490 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
  Se6 Se 0.00000 0.00000 0.00000 1.00000
  Se7 Se 0.45905 0.91810 0.75000 1.00000
  Se8 Se 0.54095 0.08190 0.25000 1.00000

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