BaV2(As2O7)2

Alexandria ALEX

Alex-ID: agm019999321 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

BaV2(As2O7)2

Alex-ID

agm019999321

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

328.21

Å³

晶胞参数 a

6.4499

晶胞参数 b

6.5529

晶胞参数 c

8.3275

α 角

95.80

β 角

102.99

γ 角

104.02

组成

元素组成（原子分数）

组成信息

化学式

BaV2(As2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0064

eV/atom

形成能

-2.1140

eV/atom

校正后总能量

-152.5661

原始总能量

-139.3700

电子结构

间接带隙

1.9796

直接带隙

2.0052

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C4D14_6_spg2

分解产物

VAsO4 Ba(AsO3)2

计算时间

2025-01-27 05:11:00

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: agm019999321).

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 agm019999321
data_agm019999321
_cell_length_a     6.44994
_cell_length_b     6.55285
_cell_length_c     8.32754
_cell_angle_alpha  95.80170
_cell_angle_beta   102.98598
_cell_angle_gamma  104.02441
_cell_volume       328.20887
_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 0.00000 1.00000
  V1 V 0.62213 0.30244 0.77717 1.00000
  V2 V 0.37787 0.69756 0.22283 1.00000
  As1 As 0.82135 0.53191 0.19215 1.00000
  As2 As 0.17865 0.46809 0.80785 1.00000
  As3 As 0.52025 0.75114 0.65981 1.00000
  As4 As 0.47975 0.24886 0.34019 1.00000
  O1 O 0.92239 0.29542 0.73840 1.00000
  O2 O 0.07761 0.70458 0.26160 1.00000
  O3 O 0.69677 0.62404 0.76914 1.00000
  O4 O 0.30323 0.37596 0.23086 1.00000
  O5 O 0.65021 0.69318 0.14495 1.00000
  O6 O 0.34979 0.30682 0.85505 1.00000
  O7 O 0.58234 0.98590 0.79204 1.00000
  O8 O 0.41766 0.01410 0.20796 1.00000
  O9 O 0.54646 0.77360 0.46510 1.00000
  O10 O 0.45354 0.22640 0.53490 1.00000
  O11 O 0.23871 0.60326 0.64000 1.00000
  O12 O 0.76129 0.39674 0.36000 1.00000
  O13 O 0.20661 0.66369 0.96901 1.00000
  O14 O 0.79339 0.33631 0.03099 1.00000

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