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YScSi2O7

Alexandria ALEX

Alex-ID: agm005508558 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式
YScSi2O7
Alex-ID
agm005508558
元素数
4
位点数
11
空间群
C2 (#5)
晶系
monoclinic
体积
137.68
ų
晶胞参数 a
5.5442
Å
晶胞参数 b
5.5442
Å
晶胞参数 c
4.7336
Å
α 角
82.86
°
β 角
82.86
°
γ 角
104.87
°

组成

元素组成（原子分数）
组成信息
化学式
YScSi2O7
Y
1.00 · 9.1%
Sc
1.00 · 9.1%
Si
2.00 · 18.2%
O
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.0005
eV/atom
形成能
-3.6388
eV/atom
校正后总能量
-98.3750
eV
原始总能量
-93.4589
eV

电子结构

间接带隙
4.5737
eV
直接带隙
4.7837
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D7_0_spg5

分解产物

Y2Si2O7 Sc2Si2O7

计算时间

2023-03-15 10:34:43.999049

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: agm005508558).

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 agm005508558
data_agm005508558
_cell_length_a     5.54420
_cell_length_b     5.54420
_cell_length_c     4.73359
_cell_angle_alpha  82.86362
_cell_angle_beta   82.86362
_cell_angle_gamma  104.87472
_cell_volume       137.67521
_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 0.99762 0.00238 0.00000 1.00000
  Sc1 Sc 0.38407 0.61593 0.00000 1.00000
  Si1 Si 0.48103 0.08054 0.41151 1.00000
  Si2 Si 0.91946 0.51897 0.58849 1.00000
  O1 O 0.59232 0.89897 0.20988 1.00000
  O2 O 0.10103 0.40768 0.79012 1.00000
  O3 O 0.73651 0.26349 0.50000 1.00000
  O4 O 0.08036 0.68749 0.28249 1.00000
  O5 O 0.31251 0.91964 0.71751 1.00000
  O6 O 0.32751 0.24431 0.22532 1.00000
  O7 O 0.75569 0.67249 0.77468 1.00000
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