SrEr3V4O16

Alexandria ALEX

Alex-ID: agm020658030 · 空间群: C222 (#21)

Alexandria Database API

基础信息

化学式

SrEr3V4O16

Alex-ID

agm020658030

元素数

位点数

空间群

C222 (#21)

晶系

orthorhombic

体积

338.96

Å³

晶胞参数 a

6.0315

晶胞参数 b

6.0315

晶胞参数 c

10.3610

α 角

90.00

β 角

90.00

γ 角

115.93

组成

元素组成（原子分数）

组成信息

化学式

SrEr3V4O16

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0559

eV/atom

形成能

-3.0353

eV/atom

校正后总能量

-204.0308

原始总能量

-186.0661

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

14.6514

总磁矩

-0.9615

μB

其他信息

原型 ID

AB3C4D16_4_spg21

分解产物

SrV2O6 Sr2V2O7 SrO12 ErVO4

计算时间

2024-10-25 07:07:32.071946

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: agm020658030).

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 agm020658030
data_agm020658030
_cell_length_a     6.03150
_cell_length_b     6.03150
_cell_length_c     10.36102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.93478
_cell_volume       338.96390
_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 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.24637 1.00000
  Er3 Er 0.50000 0.00000 0.75363 1.00000
  V1 V 0.50000 0.00000 0.23683 1.00000
  V2 V 0.00000 0.50000 0.76317 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  V4 V 0.50000 0.50000 0.00000 1.00000
  O1 O 0.40790 0.73380 0.32700 1.00000
  O2 O 0.91914 0.22880 0.85183 1.00000
  O3 O 0.74274 0.93740 0.59640 1.00000
  O4 O 0.23334 0.41889 0.09167 1.00000
  O5 O 0.93740 0.74274 0.40360 1.00000
  O6 O 0.41889 0.23334 0.90833 1.00000
  O7 O 0.22880 0.91914 0.14817 1.00000
  O8 O 0.73380 0.40790 0.67300 1.00000
  O9 O 0.06260 0.25726 0.40360 1.00000
  O10 O 0.58111 0.76666 0.90833 1.00000
  O11 O 0.77120 0.08086 0.14817 1.00000
  O12 O 0.26620 0.59210 0.67300 1.00000
  O13 O 0.59210 0.26620 0.32700 1.00000
  O14 O 0.08086 0.77120 0.85183 1.00000
  O15 O 0.25726 0.06260 0.59640 1.00000
  O16 O 0.76666 0.58111 0.09167 1.00000

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