V(SeO3)3

Alexandria ALEX

Alex-ID: agm005995652 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

V(SeO3)3

Alex-ID

agm005995652

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

437.77

Å³

晶胞参数 a

6.8331

晶胞参数 b

8.8630

晶胞参数 c

9.2453

α 角

60.37

β 角

68.31

γ 角

67.33

组成

元素组成（原子分数）

组成信息

化学式

V(SeO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0949

eV/atom

形成能

-1.3424

eV/atom

校正后总能量

-163.3306

原始总能量

-147.3253

电子结构

间接带隙

0.3779

直接带隙

0.4075

费米能级态密度

0.6776

总磁矩

1.9509

μB

其他信息

原型 ID

AB3C9_417_spg9

分解产物

V2Se2O9 V2Se2O11 SeO2

计算时间

2023-08-10 17:43:39.907403

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: agm005995652).

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 agm005995652
data_agm005995652
_cell_length_a     6.83309
_cell_length_b     8.86305
_cell_length_c     9.24532
_cell_angle_alpha  60.37271
_cell_angle_beta   68.31257
_cell_angle_gamma  67.32635
_cell_volume       437.77281
_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
  V1 V 0.03839 0.47480 0.01571 1.00000
  V2 V 0.47109 0.97480 0.51571 1.00000
  Se1 Se 0.82123 0.59121 0.67400 1.00000
  Se2 Se 0.91356 0.09121 0.17400 1.00000
  Se3 Se 0.02715 0.90423 0.84415 1.00000
  Se4 Se 0.22447 0.40423 0.34415 1.00000
  Se5 Se 0.60320 0.21506 0.70555 1.00000
  Se6 Se 0.47619 0.71506 0.20555 1.00000
  O1 O 0.34437 0.19534 0.33996 1.00000
  O2 O 0.12033 0.69534 0.83996 1.00000
  O3 O 0.26999 0.34486 0.97048 1.00000
  O4 O 0.41468 0.84486 0.47048 1.00000
  O5 O 0.24097 0.00293 0.70001 1.00000
  O6 O 0.05608 0.50293 0.20001 1.00000
  O7 O 0.70939 0.71477 0.05716 1.00000
  O8 O 0.51869 0.21477 0.55716 1.00000
  O9 O 0.76042 0.98950 0.37022 1.00000
  O10 O 0.87986 0.48950 0.87022 1.00000
  O11 O 0.63765 0.79048 0.68575 1.00000
  O12 O 0.88613 0.29048 0.18575 1.00000
  O13 O 0.43310 0.51207 0.20011 1.00000
  O14 O 0.85472 0.01207 0.70011 1.00000
  O15 O 0.72382 0.38924 0.59086 1.00000
  O16 O 0.29608 0.88924 0.09086 1.00000
  O17 O 0.79903 0.13300 0.02389 1.00000
  O18 O 0.04408 0.63300 0.52389 1.00000

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