Ba2V3HO9

Alexandria ALEX

Alex-ID: agm005289489 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Ba2V3HO9

Alex-ID

agm005289489

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

431.12

Å³

晶胞参数 a

6.3073

晶胞参数 b

7.9670

晶胞参数 c

9.2900

α 角

67.44

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

Ba2V3HO9

4.00 · 13.3%

6.00 · 20.0%

2.00 · 6.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.7247

eV/atom

校正后总能量

-239.8714

原始总能量

-217.1382

电子结构

间接带隙

1.8470

直接带隙

1.8471

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C3D9_113_spg11

分解产物

Ba2V3HO9

计算时间

2023-05-14 03:33:36.778340

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: agm005289489).

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 agm005289489
data_agm005289489
_cell_length_a     6.30726
_cell_length_b     7.96704
_cell_length_c     9.29005
_cell_angle_alpha  67.44358
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       431.11536
_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 0.75000 0.67740 0.41147 1.00000
  Ba2 Ba 0.25000 0.32260 0.58853 1.00000
  Ba3 Ba 0.75000 0.26179 0.24609 1.00000
  Ba4 Ba 0.25000 0.73821 0.75391 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.25000 0.95131 0.33493 1.00000
  V4 V 0.75000 0.04869 0.66507 1.00000
  V5 V 0.75000 0.43647 0.82924 1.00000
  V6 V 0.25000 0.56353 0.17076 1.00000
  H1 H 0.75000 0.72477 0.02405 1.00000
  H2 H 0.25000 0.27523 0.97595 1.00000
  O1 O 0.48697 0.99328 0.22056 1.00000
  O2 O 0.98697 0.00672 0.77944 1.00000
  O3 O 0.51303 0.00672 0.77944 1.00000
  O4 O 0.01303 0.99328 0.22056 1.00000
  O5 O 0.53112 0.49961 0.70895 1.00000
  O6 O 0.03112 0.50039 0.29105 1.00000
  O7 O 0.46888 0.50039 0.29105 1.00000
  O8 O 0.96888 0.49961 0.70895 1.00000
  O9 O 0.75000 0.19235 0.95163 1.00000
  O10 O 0.25000 0.80765 0.04837 1.00000
  O11 O 0.25000 0.72826 0.45888 1.00000
  O12 O 0.75000 0.27174 0.54112 1.00000
  O13 O 0.75000 0.82544 0.06328 1.00000
  O14 O 0.25000 0.17456 0.93672 1.00000
  O15 O 0.25000 0.07645 0.44809 1.00000
  O16 O 0.75000 0.92355 0.55191 1.00000
  O17 O 0.75000 0.55058 0.95269 1.00000
  O18 O 0.25000 0.44942 0.04731 1.00000

获取直接链接