Sr2CaV2(Si2O7)2

Alexandria ALEX

Alex-ID: agm005255104 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Sr2CaV2(Si2O7)2

Alex-ID

agm005255104

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

303.96

Å³

晶胞参数 a

7.7704

晶胞参数 b

7.7704

晶胞参数 c

7.5821

α 角

90.00

β 角

90.00

γ 角

138.40

组成

元素组成（原子分数）

组成信息

化学式

Sr2CaV2(Si2O7)2

2.00 · 8.7%

1.00 · 4.3%

2.00 · 8.7%

4.00 · 17.4%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.2958

eV/atom

形成能

-2.9204

eV/atom

校正后总能量

-181.8946

原始总能量

-168.6985

电子结构

间接带隙

0.9125

直接带隙

0.9359

费米能级态密度

-0.0631

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C2D4E14_24_spg38

分解产物

CaSiO3 V2SiO5 SrSiO3

计算时间

2023-05-09 10:06:15.256243

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: agm005255104).

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 agm005255104
data_agm005255104
_cell_length_a     7.77038
_cell_length_b     7.77038
_cell_length_c     7.58214
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.39780
_cell_volume       303.95876
_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 0.83101 0.16899 0.00000 1.00000
  Sr2 Sr 0.19073 0.80927 0.50000 1.00000
  Ca1 Ca 0.54379 0.45621 0.00000 1.00000
  V1 V 0.12423 0.87577 0.00000 1.00000
  V2 V 0.89692 0.10308 0.50000 1.00000
  Si1 Si 0.61709 0.38291 0.29962 1.00000
  Si2 Si 0.39120 0.60880 0.23888 1.00000
  Si3 Si 0.39120 0.60880 0.76112 1.00000
  Si4 Si 0.61709 0.38291 0.70038 1.00000
  O1 O 0.38562 0.61438 0.00000 1.00000
  O2 O 0.65869 0.34131 0.50000 1.00000
  O3 O 0.50283 0.49717 0.28697 1.00000
  O4 O 0.50283 0.49717 0.71303 1.00000
  O5 O 0.88828 0.58727 0.19154 1.00000
  O6 O 0.59608 0.90316 0.30408 1.00000
  O7 O 0.09684 0.40392 0.69592 1.00000
  O8 O 0.41273 0.11172 0.80846 1.00000
  O9 O 0.02108 0.97892 0.50000 1.00000
  O10 O 0.00032 0.99968 0.00000 1.00000
  O11 O 0.59608 0.90316 0.69592 1.00000
  O12 O 0.88828 0.58727 0.80846 1.00000
  O13 O 0.41273 0.11172 0.19154 1.00000
  O14 O 0.09684 0.40392 0.30408 1.00000

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