V3InO9

Alexandria ALEX

Alex-ID: agm005998692 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

V3InO9

Alex-ID

agm005998692

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

463.51

Å³

晶胞参数 a

7.3257

晶胞参数 b

8.2596

晶胞参数 c

9.3700

α 角

73.51

β 角

66.99

γ 角

63.67

组成

元素组成（原子分数）

组成信息

化学式

V3InO9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.2820

eV/atom

校正后总能量

-208.8296

原始总能量

-186.0964

电子结构

间接带隙

2.6937

直接带隙

2.7391

费米能级态密度

0.0000

总磁矩

0.0005

μB

其他信息

原型 ID

AB3C9_273_spg15

分解产物

V3InO9

计算时间

2023-08-10 09:48:19.666811

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: agm005998692).

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 agm005998692
data_agm005998692
_cell_length_a     7.32570
_cell_length_b     8.25960
_cell_length_c     9.37001
_cell_angle_alpha  73.51424
_cell_angle_beta   66.98873
_cell_angle_gamma  63.67478
_cell_volume       463.51251
_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 0.78548 0.55613 0.67086 1.00000
  V2 V 0.98753 0.05613 0.17086 1.00000
  V3 V 0.01643 0.94526 0.81821 1.00000
  V4 V 0.22010 0.44526 0.31821 1.00000
  V5 V 0.53999 0.25003 0.74414 1.00000
  V6 V 0.46584 0.75003 0.24414 1.00000
  In1 In 0.00320 0.50059 0.99459 1.00000
  In2 In 0.50162 0.00059 0.49459 1.00000
  O1 O 0.35356 0.21679 0.33242 1.00000
  O2 O 0.09723 0.71679 0.83242 1.00000
  O3 O 0.31035 0.29668 0.89559 1.00000
  O4 O 0.49737 0.79668 0.39559 1.00000
  O5 O 0.18821 0.02198 0.66288 1.00000
  O6 O 0.12692 0.52198 0.16288 1.00000
  O7 O 0.69622 0.70496 0.09331 1.00000
  O8 O 0.50552 0.20496 0.59331 1.00000
  O9 O 0.81482 0.98070 0.32650 1.00000
  O10 O 0.87798 0.48070 0.82650 1.00000
  O11 O 0.64839 0.78414 0.65724 1.00000
  O12 O 0.91023 0.28415 0.15724 1.00000
  O13 O 0.39142 0.55615 0.30275 1.00000
  O14 O 0.74968 0.05615 0.80275 1.00000
  O15 O 0.61842 0.44176 0.68482 1.00000
  O16 O 0.25501 0.94176 0.18482 1.00000
  O17 O 0.99992 0.00233 0.99453 1.00000
  O18 O 0.00323 0.50233 0.49453 1.00000

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