导航

HEAS Data Platform · 材料科学计算数据库

Gd4Si2S3O7

Alexandria ALEX

Alex-ID: agm005291209 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式
Gd4Si2S3O7
Alex-ID
agm005291209
元素数
4
位点数
64
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
976.07
ų
晶胞参数 a
10.8866
Å
晶胞参数 b
10.8866
Å
晶胞参数 c
10.8866
Å
α 角
114.04
°
β 角
114.04
°
γ 角
100.67
°

组成

元素组成（原子分数）
组成信息
化学式
Gd4Si2S3O7
Gd
16.00 · 25.0%
Si
8.00 · 12.5%
S
12.00 · 18.8%
O
28.00 · 43.8%

能量与稳定性

凸包上方能量
0.0030
eV/atom
形成能
-3.2760
eV/atom
校正后总能量
-666.7000
eV
原始总能量
-639.0743
eV

电子结构

间接带隙
1.2380
eV
直接带隙
1.2380
eV
费米能级态密度
-0.0158
总磁矩
111.8512
μB

其他信息

原型 ID

A2B3C4D7_1_spg141

分解产物

Gd2S3 SiO2 Gd2SO2

计算时间

2023-04-17 07:40:31.634666

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: agm005291209).

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 agm005291209
data_agm005291209
_cell_length_a     10.88662
_cell_length_b     10.88662
_cell_length_c     10.88662
_cell_angle_alpha  114.04221
_cell_angle_beta   114.04221
_cell_angle_gamma  100.67168
_cell_volume       976.06757
_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
  Gd1 Gd 0.53223 0.29652 0.76429 1.00000
  Gd2 Gd 0.04652 0.78223 0.26429 1.00000
  Gd3 Gd 0.51794 0.78223 0.73571 1.00000
  Gd4 Gd 0.53223 0.76794 0.23571 1.00000
  Gd5 Gd 0.21777 0.95348 0.73571 1.00000
  Gd6 Gd 0.70348 0.46777 0.23571 1.00000
  Gd7 Gd 0.23206 0.46777 0.76429 1.00000
  Gd8 Gd 0.21777 0.48206 0.26429 1.00000
  Gd9 Gd 0.17177 0.17177 0.34354 1.00000
  Gd10 Gd 0.82823 0.17177 0.00000 1.00000
  Gd11 Gd 0.92177 0.42177 0.84354 1.00000
  Gd12 Gd 0.57823 0.42177 0.50000 1.00000
  Gd13 Gd 0.17177 0.82823 0.00000 1.00000
  Gd14 Gd 0.82823 0.82823 0.65646 1.00000
  Gd15 Gd 0.92177 0.07823 0.50000 1.00000
  Gd16 Gd 0.57823 0.07823 0.15646 1.00000
  Si1 Si 0.77807 0.90272 0.12465 1.00000
  Si2 Si 0.65272 0.02807 0.62465 1.00000
  Si3 Si 0.40342 0.02807 0.37535 1.00000
  Si4 Si 0.77807 0.65342 0.87535 1.00000
  Si5 Si 0.97193 0.34728 0.37535 1.00000
  Si6 Si 0.09728 0.22193 0.87535 1.00000
  Si7 Si 0.34658 0.22193 0.12465 1.00000
  Si8 Si 0.97193 0.59658 0.62465 1.00000
  S1 S 0.22808 0.62500 0.10308 1.00000
  S2 S 0.52192 0.62500 0.39692 1.00000
  S3 S 0.37500 0.47808 0.60308 1.00000
  S4 S 0.87500 0.47808 0.10308 1.00000
  S5 S 0.22808 0.12500 0.60308 1.00000
  S6 S 0.52192 0.12500 0.89692 1.00000
  S7 S 0.37500 0.77192 0.89692 1.00000
  S8 S 0.87500 0.77192 0.39692 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.25000 0.75000 0.50000 1.00000
  S11 S 0.75000 0.25000 0.50000 1.00000
  S12 S 0.00000 0.00000 0.00000 1.00000
  O1 O 0.95423 0.69185 0.98079 1.00000
  O2 O 0.71106 0.69185 0.73762 1.00000
  O3 O 0.44185 0.20423 0.48079 1.00000
  O4 O 0.72345 0.20423 0.76238 1.00000
  O5 O 0.95423 0.97345 0.26238 1.00000
  O6 O 0.71106 0.97345 0.01921 1.00000
  O7 O 0.44185 0.96106 0.23762 1.00000
  O8 O 0.72345 0.96106 0.51921 1.00000
  O9 O 0.79577 0.55815 0.51921 1.00000
  O10 O 0.03894 0.55815 0.76238 1.00000
  O11 O 0.30815 0.04577 0.01921 1.00000
  O12 O 0.02655 0.04577 0.73762 1.00000
  O13 O 0.79577 0.27655 0.23762 1.00000
  O14 O 0.03894 0.27655 0.48079 1.00000
  O15 O 0.30815 0.28894 0.26238 1.00000
  O16 O 0.02655 0.28894 0.98079 1.00000
  O17 O 0.70022 0.46989 0.76966 1.00000
  O18 O 0.21989 0.95022 0.26966 1.00000
  O19 O 0.68056 0.95022 0.73034 1.00000
  O20 O 0.70022 0.93056 0.23034 1.00000
  O21 O 0.04978 0.78011 0.73034 1.00000
  O22 O 0.53011 0.29978 0.23034 1.00000
  O23 O 0.06944 0.29978 0.76966 1.00000
  O24 O 0.04978 0.31944 0.26966 1.00000
  O25 O 0.27364 0.27364 0.00000 1.00000
  O26 O 0.02364 0.52364 0.50000 1.00000
  O27 O 0.47636 0.97636 0.50000 1.00000
  O28 O 0.72636 0.72636 0.00000 1.00000
获取直接链接