V3(GaO4)2

Alexandria ALEX

Alex-ID: agm005602273 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

V3(GaO4)2

Alex-ID

agm005602273

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

293.15

Å³

晶胞参数 a

6.0573

晶胞参数 b

6.5344

晶胞参数 c

8.3584

α 角

90.00

β 角

90.00

γ 角

117.61

组成

元素组成（原子分数）

组成信息

化学式

V3(GaO4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0372

eV/atom

形成能

-2.3818

eV/atom

校正后总能量

-208.0865

原始总能量

-186.7579

电子结构

间接带隙

0.0054

直接带隙

0.0151

费米能级态密度

9.5238

总磁矩

10.0000

μB

其他信息

原型 ID

A2B3C8_25_spg64

分解产物

VGaO3 VO2

计算时间

2023-06-16 04:14:16.218421

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: agm005602273).

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 agm005602273
data_agm005602273
_cell_length_a     6.05729
_cell_length_b     6.53443
_cell_length_c     8.35845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.61255
_cell_volume       293.15364
_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 0.61266 0.72533 0.25000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.88734 0.27467 0.75000 1.00000
  V4 V 0.11266 0.72533 0.25000 1.00000
  V5 V 0.00000 0.00000 0.00000 1.00000
  V6 V 0.38734 0.27467 0.75000 1.00000
  Ga1 Ga 0.62058 0.24116 0.11181 1.00000
  Ga2 Ga 0.87942 0.75884 0.61181 1.00000
  Ga3 Ga 0.12058 0.24116 0.38819 1.00000
  Ga4 Ga 0.37942 0.75884 0.88819 1.00000
  O1 O 0.63524 0.76678 0.01761 1.00000
  O2 O 0.63154 0.76678 0.48239 1.00000
  O3 O 0.01002 0.02004 0.75326 1.00000
  O4 O 0.74658 0.49316 0.73798 1.00000
  O5 O 0.48998 0.97996 0.25326 1.00000
  O6 O 0.75342 0.50684 0.23798 1.00000
  O7 O 0.13524 0.76678 0.48239 1.00000
  O8 O 0.86846 0.23322 0.98239 1.00000
  O9 O 0.13154 0.76678 0.01761 1.00000
  O10 O 0.86476 0.23322 0.51761 1.00000
  O11 O 0.98998 0.97996 0.24674 1.00000
  O12 O 0.51002 0.02004 0.74674 1.00000
  O13 O 0.25342 0.50684 0.26202 1.00000
  O14 O 0.24658 0.49316 0.76202 1.00000
  O15 O 0.36846 0.23322 0.51761 1.00000
  O16 O 0.36476 0.23322 0.98239 1.00000

获取直接链接