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Sr2Sm2V3NiO12

Alexandria ALEX

Alex-ID: agm010806052 · 空间群: P1 (#1)

基础信息

化学式
Sr2Sm2V3NiO12
Alex-ID
agm010806052
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
239.26
ų
晶胞参数 a
5.5226
Å
晶胞参数 b
5.6335
Å
晶胞参数 c
7.6911
Å
α 角
89.82
°
β 角
89.71
°
γ 角
89.19
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Sm2V3NiO12
Sr
2.00 · 10.0%
Sm
2.00 · 10.0%
V
3.00 · 15.0%
Ni
1.00 · 5.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1007
eV/atom
形成能
-2.9000
eV/atom
校正后总能量
-163.4640
eV
原始总能量
-147.8265
eV

电子结构

间接带隙
1.1803
eV
直接带隙
1.1803
eV
费米能级态密度
-0.0031
总磁矩
5.0000
μB

其他信息

原型 ID

AB2C2D3E12_2_spg115

分解产物

Sm2VO5 SmVO4 Sr9SmV7O28 SmVO3 Ni

计算时间

2024-06-24 11:36:56.516248

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: agm010806052).

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 agm010806052
data_agm010806052
_cell_length_a     5.52262
_cell_length_b     5.63353
_cell_length_c     7.69109
_cell_angle_alpha  89.81640
_cell_angle_beta   89.71035
_cell_angle_gamma  89.19351
_cell_volume       239.25571
_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 0.49201 0.52850 0.75424 1.00000
  Sr2 Sr 0.99546 0.96790 0.24452 1.00000
  Sm1 Sm 0.01583 0.05276 0.75644 1.00000
  Sm2 Sm 0.51773 0.44778 0.24799 1.00000
  V1 V 0.49418 0.99579 0.50073 1.00000
  V2 V 0.99456 0.50244 0.49929 1.00000
  V3 V 0.50143 0.99568 0.99846 1.00000
  Ni1 Ni 0.00213 0.50633 0.00097 1.00000
  O1 O 0.20867 0.80087 0.95343 1.00000
  O2 O 0.28052 0.27114 0.54121 1.00000
  O3 O 0.77533 0.22635 0.45964 1.00000
  O4 O 0.68871 0.72228 0.04455 1.00000
  O5 O 0.76703 0.22137 0.03234 1.00000
  O6 O 0.70256 0.70345 0.45323 1.00000
  O7 O 0.20675 0.79944 0.54498 1.00000
  O8 O 0.28667 0.26027 0.96646 1.00000
  O9 O 0.59153 0.98256 0.74117 1.00000
  O10 O 0.94383 0.48119 0.73659 1.00000
  O11 O 0.44079 0.02295 0.25909 1.00000
  O12 O 0.09427 0.51097 0.26465 1.00000
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