导航

HEAS Data Platform · 材料科学计算数据库

BaV2IO8

Alexandria ALEX

Alex-ID: agm004875276 · 空间群: C2/m (#12)

基础信息

化学式
BaV2IO8
Alex-ID
agm004875276
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
212.82
ų
晶胞参数 a
5.3143
Å
晶胞参数 b
5.3143
Å
晶胞参数 c
8.2897
Å
α 角
86.09
°
β 角
86.09
°
γ 角
65.79
°

组成

元素组成(原子分数)
组成信息
化学式
BaV2IO8
Ba
1.00 · 8.3%
V
2.00 · 16.7%
I
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1355
eV/atom
形成能
-2.0787
eV/atom
校正后总能量
-86.3200
eV
原始总能量
-77.3376
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.8343
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_767_spg2

分解产物

Ba(IO3)2 BaV3O8 V2O5 I

计算时间

2023-01-07 03:49:19.107214

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: agm004875276).

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 agm004875276
data_agm004875276
_cell_length_a     5.31433
_cell_length_b     5.31433
_cell_length_c     8.28975
_cell_angle_alpha  86.08700
_cell_angle_beta   86.08700
_cell_angle_gamma  65.78588
_cell_volume       212.81578
_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 0.00000 0.00000 0.50000 1.00000
  V1 V 0.63381 0.63381 0.22736 1.00000
  V2 V 0.36619 0.36619 0.77264 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.72934 0.22080 0.78798 1.00000
  O2 O 0.77720 0.77720 0.06428 1.00000
  O3 O 0.70107 0.70107 0.41182 1.00000
  O4 O 0.29893 0.29893 0.58818 1.00000
  O5 O 0.22280 0.22280 0.93572 1.00000
  O6 O 0.22080 0.72934 0.78798 1.00000
  O7 O 0.77920 0.27066 0.21202 1.00000
  O8 O 0.27066 0.77920 0.21202 1.00000
获取直接链接