导航

HEAS Data Platform · 材料科学计算数据库

SrMgGeH2O5

Alexandria ALEX

Alex-ID: agm006337902 · 空间群: Cc (#9)

基础信息

化学式
SrMgGeH2O5
Alex-ID
agm006337902
元素数
5
位点数
20
空间群
Cc (#9)
晶系
monoclinic
体积
250.34
ų
晶胞参数 a
8.7791
Å
晶胞参数 b
8.7791
Å
晶胞参数 c
5.7019
Å
α 角
86.26
°
β 角
86.26
°
γ 角
144.34
°

组成

元素组成(原子分数)
组成信息
化学式
SrMgGeH2O5
Sr
2.00 · 10.0%
Mg
2.00 · 10.0%
Ge
2.00 · 10.0%
H
4.00 · 20.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0170
eV/atom
形成能
-2.3985
eV/atom
校正后总能量
-126.3141
eV
原始总能量
-119.2912
eV

电子结构

间接带隙
3.6270
eV
直接带隙
3.6424
eV
费米能级态密度
0.0000
总磁矩
0.1676
μB

其他信息

原型 ID

ABCD2E5_26_spg9

分解产物

Mg(HO)2 Sr2MgGe2O7 H2O

计算时间

2024-11-07 14:13:44.781227

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: agm006337902).

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 agm006337902
data_agm006337902
_cell_length_a     8.77908
_cell_length_b     8.77908
_cell_length_c     5.70191
_cell_angle_alpha  86.25932
_cell_angle_beta   86.25932
_cell_angle_gamma  144.33610
_cell_volume       250.33544
_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 0.22091 0.06931 0.14041 1.00000
  Sr2 Sr 0.06931 0.22091 0.64041 1.00000
  Mg1 Mg 0.24892 0.75417 0.51488 1.00000
  Mg2 Mg 0.75417 0.24892 0.01488 1.00000
  Ge1 Ge 0.34726 0.62952 0.02915 1.00000
  Ge2 Ge 0.62952 0.34726 0.52915 1.00000
  H1 H 0.75596 0.91640 0.21772 1.00000
  H2 H 0.91640 0.75596 0.71772 1.00000
  H3 H 0.66092 0.68376 0.38764 1.00000
  H4 H 0.68376 0.66092 0.88764 1.00000
  O1 O 0.80058 0.88286 0.35013 1.00000
  O2 O 0.88286 0.80058 0.85013 1.00000
  O3 O 0.97166 0.67987 0.47416 1.00000
  O4 O 0.67987 0.97166 0.97416 1.00000
  O5 O 0.14198 0.55874 0.84190 1.00000
  O6 O 0.55874 0.14198 0.34190 1.00000
  O7 O 0.19499 0.53420 0.32863 1.00000
  O8 O 0.53420 0.19499 0.82863 1.00000
  O9 O 0.44500 0.35779 0.45539 1.00000
  O10 O 0.35779 0.44500 0.95539 1.00000
获取直接链接