Sr2MgV2(Si2O7)2

Alexandria ALEX

Alex-ID: agm005261773 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Sr2MgV2(Si2O7)2

Alex-ID

agm005261773

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

378.18

Å³

晶胞参数 a

9.9137

晶胞参数 b

9.9137

晶胞参数 c

7.2085

α 角

90.00

β 角

90.00

γ 角

147.74

组成

元素组成（原子分数）

组成信息

化学式

Sr2MgV2(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

0.2623

eV/atom

形成能

-2.9091

eV/atom

校正后总能量

-181.2273

原始总能量

-168.0312

电子结构

间接带隙

0.2192

直接带隙

0.2196

费米能级态密度

2.1429

总磁矩

4.0019

μB

其他信息

原型 ID

AB2C2D4E14_18_spg38

分解产物

V2SiO5 Sr2MgSi2O7 SiO2

计算时间

2023-05-09 11:53:10.941114

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: agm005261773).

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 agm005261773
data_agm005261773
_cell_length_a     9.91367
_cell_length_b     9.91367
_cell_length_c     7.20852
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.73678
_cell_volume       378.18251
_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 0.87512 0.12488 0.00000 1.00000
  Sr2 Sr 0.12741 0.87259 0.50000 1.00000
  Mg1 Mg 0.67860 0.32140 0.00000 1.00000
  V1 V 0.08945 0.91055 0.00000 1.00000
  V2 V 0.91098 0.08902 0.50000 1.00000
  Si1 Si 0.57996 0.42004 0.27649 1.00000
  Si2 Si 0.41170 0.58830 0.22793 1.00000
  Si3 Si 0.41170 0.58830 0.77207 1.00000
  Si4 Si 0.57996 0.42004 0.72351 1.00000
  O1 O 0.39136 0.60864 0.00000 1.00000
  O2 O 0.60016 0.39984 0.50000 1.00000
  O3 O 0.49747 0.50253 0.24612 1.00000
  O4 O 0.49747 0.50253 0.75388 1.00000
  O5 O 0.85800 0.61402 0.19327 1.00000
  O6 O 0.63697 0.87357 0.30777 1.00000
  O7 O 0.12643 0.36303 0.69223 1.00000
  O8 O 0.38598 0.14200 0.80673 1.00000
  O9 O 0.99913 0.00087 0.50000 1.00000
  O10 O 0.99730 0.00270 0.00000 1.00000
  O11 O 0.63697 0.87357 0.69223 1.00000
  O12 O 0.85800 0.61402 0.80673 1.00000
  O13 O 0.38598 0.14200 0.19327 1.00000
  O14 O 0.12643 0.36303 0.30777 1.00000

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