Sc2SiO5

Alexandria ALEX

Alex-ID: agm005229517 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Sc2SiO5

Alex-ID

agm005229517

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

386.25

Å³

晶胞参数 a

6.4955

晶胞参数 b

7.6038

晶胞参数 c

9.4008

α 角

71.65

β 角

69.79

γ 角

64.72

组成

元素组成（原子分数）

组成信息

化学式

Sc2SiO5

8.00 · 25.0%

4.00 · 12.5%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0127

eV/atom

形成能

-3.7100

eV/atom

校正后总能量

-290.2300

原始总能量

-276.1841

电子结构

间接带隙

4.4571

直接带隙

4.4594

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C5_43_spg15

分解产物

Sc2Si2O7 Sc2O3

计算时间

2024-10-07 21:28:00

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: agm005229517).

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 agm005229517
data_agm005229517
_cell_length_a     6.49548
_cell_length_b     7.60384
_cell_length_c     9.40082
_cell_angle_alpha  71.65107
_cell_angle_beta   69.78926
_cell_angle_gamma  64.71519
_cell_volume       386.25075
_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
  Sc1 Sc 0.70109 0.60297 0.49131 1.00000
  Sc2 Sc 0.29891 0.39703 0.50869 1.00000
  Sc3 Sc 0.79537 0.89703 0.00869 1.00000
  Sc4 Sc 0.20463 0.10297 0.99131 1.00000
  Sc5 Sc 0.52737 0.56236 0.15373 1.00000
  Sc6 Sc 0.47263 0.43764 0.84627 1.00000
  Sc7 Sc 0.24345 0.93764 0.34627 1.00000
  Sc8 Sc 0.75655 0.06236 0.65373 1.00000
  Si1 Si 0.72144 0.05252 0.30904 1.00000
  Si2 Si 0.27856 0.94748 0.69096 1.00000
  Si3 Si 0.08301 0.44748 0.19096 1.00000
  Si4 Si 0.91699 0.55252 0.80904 1.00000
  O1 O 0.57515 0.90229 0.35894 1.00000
  O2 O 0.42485 0.09771 0.64106 1.00000
  O3 O 0.83638 0.59771 0.14106 1.00000
  O4 O 0.16362 0.40229 0.85894 1.00000
  O5 O 0.41721 0.86600 0.10861 1.00000
  O6 O 0.58279 0.13400 0.89139 1.00000
  O7 O 0.39182 0.63400 0.39139 1.00000
  O8 O 0.60818 0.36600 0.60861 1.00000
  O9 O 0.54626 0.28404 0.31049 1.00000
  O10 O 0.45374 0.71596 0.68951 1.00000
  O11 O 0.14080 0.21596 0.18951 1.00000
  O12 O 0.85920 0.78404 0.81049 1.00000
  O13 O 0.28825 0.52744 0.06763 1.00000
  O14 O 0.71175 0.47256 0.93237 1.00000
  O15 O 0.88333 0.97256 0.43237 1.00000
  O16 O 0.11667 0.02744 0.56763 1.00000
  O17 O 0.88827 0.02701 0.13445 1.00000
  O18 O 0.11173 0.97299 0.86555 1.00000
  O19 O 0.04973 0.47299 0.36555 1.00000
  O20 O 0.95027 0.52701 0.63445 1.00000

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