Zn2SiO4

Alexandria ALEX

Alex-ID: agm005276497 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

Zn2SiO4

Alex-ID

agm005276497

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

288.95

Å³

晶胞参数 a

7.7826

晶胞参数 b

7.7826

晶胞参数 c

7.7826

α 角

136.15

β 角

113.44

γ 角

83.16

组成

元素组成（原子分数）

组成信息

化学式

Zn2SiO4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.1213

eV/atom

形成能

-2.3219

eV/atom

校正后总能量

-176.2620

原始总能量

-165.0253

电子结构

间接带隙

2.1131

直接带隙

2.2683

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_56_spg74

分解产物

Zn2SiO4

计算时间

2023-05-12 01:02:59.645567

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: agm005276497).

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 agm005276497
data_agm005276497
_cell_length_a     7.78257
_cell_length_b     7.78257
_cell_length_c     7.78257
_cell_angle_alpha  136.15101
_cell_angle_beta   113.44357
_cell_angle_gamma  83.16481
_cell_volume       288.95302
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.28170 0.25000 0.03170 1.00000
  Zn4 Zn 0.71830 0.75000 0.96830 1.00000
  Zn5 Zn 0.87535 0.37535 0.00000 1.00000
  Zn6 Zn 0.12465 0.12465 0.50000 1.00000
  Zn7 Zn 0.87535 0.87535 0.50000 1.00000
  Zn8 Zn 0.12465 0.62465 0.00000 1.00000
  Si1 Si 0.50410 0.12080 0.38330 1.00000
  Si2 Si 0.49590 0.87920 0.61670 1.00000
  Si3 Si 0.23751 0.62080 0.61670 1.00000
  Si4 Si 0.76249 0.37920 0.38330 1.00000
  O1 O 0.03746 0.25000 0.78746 1.00000
  O2 O 0.96254 0.75000 0.21254 1.00000
  O3 O 0.53664 0.25000 0.28664 1.00000
  O4 O 0.46336 0.75000 0.71336 1.00000
  O5 O 0.74516 0.48737 0.25779 1.00000
  O6 O 0.25484 0.51263 0.74221 1.00000
  O7 O 0.72958 0.98737 0.74221 1.00000
  O8 O 0.27042 0.01263 0.25779 1.00000
  O9 O 0.13161 0.38684 0.27258 1.00000
  O10 O 0.86839 0.14097 0.25523 1.00000
  O11 O 0.61426 0.88684 0.25523 1.00000
  O12 O 0.38574 0.64097 0.27258 1.00000
  O13 O 0.86839 0.61316 0.72742 1.00000
  O14 O 0.13161 0.85903 0.74477 1.00000
  O15 O 0.38574 0.11316 0.74477 1.00000
  O16 O 0.61426 0.35903 0.72742 1.00000

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