Sr3SmV2(MoO6)2

Alexandria ALEX

Alex-ID: agm010835778 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Sr3SmV2(MoO6)2

Alex-ID

agm010835778

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

256.40

Å³

晶胞参数 a

5.6464

晶胞参数 b

5.6811

晶胞参数 c

7.9931

α 角

89.74

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr3SmV2(MoO6)2

3.00 · 15.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0282

eV/atom

形成能

-2.8495

eV/atom

校正后总能量

-166.1805

原始总能量

-147.3270

电子结构

间接带隙

0.9340

直接带隙

1.0614

费米能级态密度

-0.0527

总磁矩

7.0000

μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Sr9SmV7O28 SrMoO3 SmVO3 V2O3 Mo

计算时间

2024-04-08 10:00:09

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: agm010835778).

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 agm010835778
data_agm010835778
_cell_length_a     5.64644
_cell_length_b     5.68107
_cell_length_c     7.99307
_cell_angle_alpha  89.74460
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.39770
_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 0.50000 0.00557 0.75500 1.00000
  Sr2 Sr 0.00000 0.50570 0.24469 1.00000
  Sr3 Sr 0.50000 0.99027 0.25139 1.00000
  Sm1 Sm 0.00000 0.48353 0.75016 1.00000
  V1 V 0.50000 0.50484 0.99822 1.00000
  V2 V 0.00000 0.99575 0.50016 1.00000
  Mo1 Mo 0.50000 0.50142 0.50005 1.00000
  Mo2 Mo 0.00000 0.99772 0.99952 1.00000
  O1 O 0.50000 0.42855 0.25242 1.00000
  O2 O 0.00000 0.89653 0.74288 1.00000
  O3 O 0.50000 0.57057 0.74792 1.00000
  O4 O 0.00000 0.07386 0.25903 1.00000
  O5 O 0.75632 0.26257 0.55196 1.00000
  O6 O 0.25482 0.75777 0.03732 1.00000
  O7 O 0.24368 0.26257 0.55196 1.00000
  O8 O 0.74518 0.75777 0.03732 1.00000
  O9 O 0.25065 0.73866 0.46216 1.00000
  O10 O 0.75990 0.26385 0.94784 1.00000
  O11 O 0.74935 0.73866 0.46216 1.00000
  O12 O 0.24010 0.26385 0.94784 1.00000

获取直接链接