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Sr3CaTi2V2O12

Alexandria ALEX

Alex-ID: agm010800660 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Sr3CaTi2V2O12
Alex-ID
agm010800660
元素数
5
位点数
20
空间群
R3m (#160)
晶系
trigonal
体积
239.29
ų
晶胞参数 a
9.5618
Å
晶胞参数 b
9.5618
Å
晶胞参数 c
9.5618
Å
α 角
33.66
°
β 角
33.66
°
γ 角
33.66
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3CaTi2V2O12
Sr
3.00 · 15.0%
Ca
1.00 · 5.0%
Ti
2.00 · 10.0%
V
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0457
eV/atom
形成能
-3.2098
eV/atom
校正后总能量
-164.7916
eV
原始总能量
-153.0001
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.3878
总磁矩
2.0000
μB

其他信息

原型 ID

AB2C2D3E12_33_spg160

分解产物

Sr18Ca3V14O56 CaTiO3 CaV2O4 SrTiO3

计算时间

2024-04-07 23:56:06

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: agm010800660).

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 agm010800660
data_agm010800660
_cell_length_a     9.56183
_cell_length_b     9.56183
_cell_length_c     9.56183
_cell_angle_alpha  33.66209
_cell_angle_beta   33.66209
_cell_angle_gamma  33.66209
_cell_volume       239.28833
_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 0.12471 0.12471 0.12471 1.00000
  Sr2 Sr 0.87508 0.87508 0.87508 1.00000
  Sr3 Sr 0.62580 0.62580 0.62580 1.00000
  Ca1 Ca 0.37512 0.37512 0.37512 1.00000
  Ti1 Ti 0.25018 0.25018 0.25018 1.00000
  Ti2 Ti 0.00126 0.00126 0.00126 1.00000
  V1 V 0.75042 0.75042 0.75042 1.00000
  V2 V 0.49885 0.49885 0.49885 1.00000
  O1 O 0.87512 0.87512 0.37593 1.00000
  O2 O 0.62166 0.62166 0.12766 1.00000
  O3 O 0.37525 0.37525 0.87140 1.00000
  O4 O 0.12625 0.12625 0.62351 1.00000
  O5 O 0.62166 0.12766 0.62166 1.00000
  O6 O 0.37525 0.87140 0.37525 1.00000
  O7 O 0.12625 0.62351 0.12625 1.00000
  O8 O 0.87512 0.37593 0.87512 1.00000
  O9 O 0.12766 0.62166 0.62166 1.00000
  O10 O 0.87140 0.37525 0.37525 1.00000
  O11 O 0.62351 0.12625 0.12625 1.00000
  O12 O 0.37593 0.87512 0.87512 1.00000
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