V2GaO5

Alexandria ALEX

Alex-ID: agm005279798 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

V2GaO5

Alex-ID

agm005279798

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

315.06

Å³

晶胞参数 a

5.2832

晶胞参数 b

8.0264

晶胞参数 c

8.3375

α 角

109.30

β 角

108.69

γ 角

88.07

组成

元素组成（原子分数）

组成信息

化学式

V2GaO5

6.00 · 25.0%

3.00 · 12.5%

15.00 · 62.5%

能量与稳定性

凸包上方能量

0.1847

eV/atom

形成能

-2.2416

eV/atom

校正后总能量

-191.9705

原始总能量

-171.3441

电子结构

间接带隙

0.5754

直接带隙

0.5879

费米能级态密度

-0.2698

总磁矩

9.0000

μB

其他信息

原型 ID

AB2C5_1596_spg1

分解产物

VGaO3 VO2

计算时间

2023-05-10 03:28:53.344231

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: agm005279798).

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

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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 agm005279798
data_agm005279798
_cell_length_a     5.28315
_cell_length_b     8.02643
_cell_length_c     8.33751
_cell_angle_alpha  109.29660
_cell_angle_beta   108.68850
_cell_angle_gamma  88.06974
_cell_volume       315.06221
_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 0.01735 0.99300 0.98481 1.00000
  V2 V 0.81132 0.00231 0.59594 1.00000
  V3 V 0.84250 0.66228 0.98339 1.00000
  V4 V 0.40147 0.26355 0.30616 1.00000
  V5 V 0.38014 0.74655 0.70055 1.00000
  V6 V 0.21004 0.96623 0.38841 1.00000
  Ga1 Ga 0.84041 0.58028 0.34659 1.00000
  Ga2 Ga 0.04566 0.33476 0.98009 1.00000
  Ga3 Ga 0.19367 0.39537 0.66931 1.00000
  O1 O 0.11629 0.52640 0.51287 1.00000
  O2 O 0.08262 0.87408 0.75603 1.00000
  O3 O 0.80878 0.13975 0.81997 1.00000
  O4 O 0.86581 0.49575 0.11635 1.00000
  O5 O 0.89698 0.82942 0.39744 1.00000
  O6 O 0.54976 0.11801 0.44143 1.00000
  O7 O 0.51753 0.54063 0.77071 1.00000
  O8 O 0.68341 0.86340 0.92554 1.00000
  O9 O 0.32100 0.19553 0.05562 1.00000
  O10 O 0.53835 0.48121 0.35756 1.00000
  O11 O 0.46794 0.86039 0.53958 1.00000
  O12 O 0.11472 0.14928 0.58616 1.00000
  O13 O 0.07354 0.48605 0.86484 1.00000
  O14 O 0.15795 0.83636 0.15067 1.00000
  O15 O 0.06276 0.15942 0.24998 1.00000

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