Sr2CaV2(Si2O7)2

Alexandria ALEX

Alex-ID: agm005286023 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Sr2CaV2(Si2O7)2

Alex-ID

agm005286023

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

302.86

Å³

晶胞参数 a

7.9473

晶胞参数 b

7.9473

晶胞参数 c

7.3754

α 角

85.53

β 角

85.53

γ 角

40.72

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

0.1770

eV/atom

形成能

-3.0392

eV/atom

校正后总能量

-184.6262

原始总能量

-171.4301

电子结构

间接带隙

1.7212

直接带隙

1.7226

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C2D4E14_13_spg1

分解产物

CaSiO3 V2SiO5 SrSiO3

计算时间

2023-05-09 10:44:31.921561

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: agm005286023).

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 agm005286023
data_agm005286023
_cell_length_a     7.94732
_cell_length_b     7.94732
_cell_length_c     7.37542
_cell_angle_alpha  85.52892
_cell_angle_beta   85.52892
_cell_angle_gamma  40.72295
_cell_volume       302.85679
_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 0.20628 0.19042 0.22041 1.00000
  Sr2 Sr 0.80958 0.79372 0.77959 1.00000
  Ca1 Ca 0.93236 0.06764 0.50000 1.00000
  V1 V 0.89344 0.88125 0.22029 1.00000
  V2 V 0.11875 0.10656 0.77971 1.00000
  Si1 Si 0.36715 0.41300 0.52802 1.00000
  Si2 Si 0.58700 0.63285 0.47198 1.00000
  Si3 Si 0.61226 0.60113 0.02957 1.00000
  Si4 Si 0.39887 0.38774 0.97043 1.00000
  O1 O 0.62679 0.64329 0.24606 1.00000
  O2 O 0.35671 0.37321 0.75394 1.00000
  O3 O 0.47819 0.52181 0.50000 1.00000
  O4 O 0.50889 0.49111 0.00000 1.00000
  O5 O 0.07424 0.63503 0.45639 1.00000
  O6 O 0.36497 0.92576 0.54361 1.00000
  O7 O 0.90767 0.40609 0.94771 1.00000
  O8 O 0.59391 0.09233 0.05229 1.00000
  O9 O 0.00142 0.97739 0.78686 1.00000
  O10 O 0.02261 0.99858 0.21314 1.00000
  O11 O 0.43076 0.88626 0.93548 1.00000
  O12 O 0.11374 0.56924 0.06452 1.00000
  O13 O 0.59093 0.12776 0.44399 1.00000
  O14 O 0.87224 0.40907 0.55601 1.00000

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