BaVSi2O7

Alexandria ALEX

Alex-ID: agm005270724 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

BaVSi2O7

Alex-ID

agm005270724

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

302.67

Å³

晶胞参数 a

8.2248

晶胞参数 b

8.2248

晶胞参数 c

7.1821

α 角

90.00

β 角

90.00

γ 角

141.47

组成

元素组成（原子分数）

组成信息

化学式

BaVSi2O7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0016

eV/atom

形成能

-3.1285

eV/atom

校正后总能量

-182.0167

原始总能量

-168.8206

电子结构

间接带隙

2.7618

直接带隙

2.7622

费米能级态密度

0.0000

总磁矩

2.0000

μB

其他信息

原型 ID

ABC2D7_112_spg63

分解产物

Ba2V(SiO4)2 BaV8O16 Ba2V2O7 SiO2

计算时间

2023-05-09 05:45:36.470059

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: agm005270724).

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 agm005270724
data_agm005270724
_cell_length_a     8.22476
_cell_length_b     8.22476
_cell_length_c     7.18213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.46674
_cell_volume       302.66811
_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
  Ba1 Ba 0.80616 0.21926 0.25000 1.00000
  Ba2 Ba 0.21926 0.80616 0.75000 1.00000
  V1 V 0.11720 0.90774 0.25000 1.00000
  V2 V 0.90774 0.11720 0.75000 1.00000
  Si1 Si 0.40938 0.61569 0.47593 1.00000
  Si2 Si 0.61569 0.40938 0.52407 1.00000
  Si3 Si 0.40938 0.61569 0.02407 1.00000
  Si4 Si 0.61569 0.40938 0.97593 1.00000
  O1 O 0.11682 0.41024 0.56133 1.00000
  O2 O 0.41024 0.11682 0.43867 1.00000
  O3 O 0.11682 0.41024 0.93867 1.00000
  O4 O 0.41024 0.11682 0.06133 1.00000
  O5 O 0.51284 0.51284 0.50000 1.00000
  O6 O 0.51284 0.51284 0.00000 1.00000
  O7 O 0.01186 0.01324 0.25000 1.00000
  O8 O 0.01324 0.01186 0.75000 1.00000
  O9 O 0.38206 0.64286 0.25000 1.00000
  O10 O 0.64286 0.38206 0.75000 1.00000
  O11 O 0.61464 0.90820 0.56138 1.00000
  O12 O 0.90820 0.61464 0.43862 1.00000
  O13 O 0.61464 0.90820 0.93862 1.00000
  O14 O 0.90820 0.61464 0.06138 1.00000

获取直接链接