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Y2GeO5

Alexandria ALEX

Alex-ID: agm005287675 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Y2GeO5
Alex-ID
agm005287675
元素数
3
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
204.77
ų
晶胞参数 a
6.3307
Å
晶胞参数 b
6.3307
Å
晶胞参数 c
7.2726
Å
α 角
70.99
°
β 角
70.99
°
γ 角
48.79
°

组成

元素组成（原子分数）
组成信息
化学式
Y2GeO5
Y
4.00 · 25.0%
Ge
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.1158
eV/atom
形成能
-3.2348
eV/atom
校正后总能量
-136.4259
eV
原始总能量
-129.4030
eV

电子结构

间接带隙
3.8475
eV
直接带隙
3.8475
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_5_spg15

分解产物

Y2GeO5

计算时间

2023-05-07 09:46:14.126404

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: agm005287675).

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 agm005287675
data_agm005287675
_cell_length_a     6.33073
_cell_length_b     6.33073
_cell_length_c     7.27263
_cell_angle_alpha  70.98806
_cell_angle_beta   70.98806
_cell_angle_gamma  48.79204
_cell_volume       204.77340
_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
  Y1 Y 0.61193 0.70026 0.19271 1.00000
  Y2 Y 0.70026 0.61193 0.69271 1.00000
  Y3 Y 0.29974 0.38807 0.30729 1.00000
  Y4 Y 0.38807 0.29974 0.80729 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  O1 O 0.81925 0.37675 0.00506 1.00000
  O2 O 0.37675 0.81925 0.50506 1.00000
  O3 O 0.94954 0.36662 0.38772 1.00000
  O4 O 0.63338 0.05046 0.11228 1.00000
  O5 O 0.36662 0.94954 0.88772 1.00000
  O6 O 0.05046 0.63338 0.61228 1.00000
  O7 O 0.62325 0.18075 0.49494 1.00000
  O8 O 0.14443 0.85557 0.25000 1.00000
  O9 O 0.18075 0.62325 0.99494 1.00000
  O10 O 0.85557 0.14443 0.75000 1.00000
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