SrY2Ge2O7F2

Alexandria ALEX

Alex-ID: agm010706687 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SrY2Ge2O7F2

Alex-ID

agm010706687

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

394.59

Å³

晶胞参数 a

5.3535

晶胞参数 b

6.8683

晶胞参数 c

11.9404

α 角

96.24

β 角

100.88

γ 角

111.14

组成

元素组成（原子分数）

组成信息

化学式

SrY2Ge2O7F2

2.00 · 7.1%

4.00 · 14.3%

14.00 · 50.0%

4.00 · 14.3%

能量与稳定性

凸包上方能量

0.0167

eV/atom

形成能

-3.2871

eV/atom

校正后总能量

-214.8374

原始总能量

-205.0053

电子结构

间接带隙

3.7414

直接带隙

3.7440

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D2E7_4_spg2

分解产物

Y2Ge2O7 SrF2

计算时间

2024-07-31 10:04:37.863462

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: agm010706687).

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 agm010706687
data_agm010706687
_cell_length_a     5.35349
_cell_length_b     6.86827
_cell_length_c     11.94039
_cell_angle_alpha  96.23913
_cell_angle_beta   100.87996
_cell_angle_gamma  111.13562
_cell_volume       394.58683
_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 0.56818 0.37959 0.73763 1.00000
  Sr2 Sr 0.43182 0.62041 0.26237 1.00000
  Y1 Y 0.32730 0.80099 0.87016 1.00000
  Y2 Y 0.67270 0.19901 0.12984 1.00000
  Y3 Y 0.19055 0.80452 0.54287 1.00000
  Y4 Y 0.80945 0.19548 0.45713 1.00000
  Ge1 Ge 0.78603 0.94727 0.71629 1.00000
  Ge2 Ge 0.21397 0.05273 0.28371 1.00000
  Ge3 Ge 0.14188 0.27199 0.94917 1.00000
  Ge4 Ge 0.85812 0.72801 0.05083 1.00000
  O1 O 0.79919 0.10223 0.85172 1.00000
  O2 O 0.20081 0.89777 0.14828 1.00000
  O3 O 0.35236 0.12291 0.96236 1.00000
  O4 O 0.64764 0.87709 0.03764 1.00000
  O5 O 0.08345 0.34274 0.08435 1.00000
  O6 O 0.91655 0.65726 0.91565 1.00000
  O7 O 0.27612 0.45787 0.86396 1.00000
  O8 O 0.72388 0.54213 0.13604 1.00000
  O9 O 0.48075 0.71689 0.70140 1.00000
  O10 O 0.51925 0.28311 0.29860 1.00000
  O11 O 0.65224 0.07160 0.61250 1.00000
  O12 O 0.34776 0.92840 0.38750 1.00000
  O13 O 0.09631 0.91672 0.71565 1.00000
  O14 O 0.90369 0.08328 0.28435 1.00000
  F1 F 0.79577 0.81178 0.44721 1.00000
  F2 F 0.20423 0.18822 0.55279 1.00000
  F3 F 0.13588 0.50811 0.41844 1.00000
  F4 F 0.86412 0.49189 0.58156 1.00000

获取直接链接