V3RhO9

Alexandria ALEX

Alex-ID: agm005998670 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

V3RhO9

Alex-ID

agm005998670

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

417.09

Å³

晶胞参数 a

7.0858

晶胞参数 b

7.9642

晶胞参数 c

9.0512

α 角

73.41

β 角

66.96

γ 角

63.59

组成

元素组成（原子分数）

组成信息

化学式

V3RhO9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0072

eV/atom

形成能

-2.0885

eV/atom

校正后总能量

-212.9629

原始总能量

-190.2297

电子结构

间接带隙

0.7900

直接带隙

0.8198

费米能级态密度

-0.2710

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_33_spg9

分解产物

V4O9 V2O5 RhO2

计算时间

2023-08-10 10:05:24.633496

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: agm005998670).

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 agm005998670
data_agm005998670
_cell_length_a     7.08575
_cell_length_b     7.96416
_cell_length_c     9.05125
_cell_angle_alpha  73.40792
_cell_angle_beta   66.95688
_cell_angle_gamma  63.58612
_cell_volume       417.09150
_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 0.77963 0.56470 0.67620 1.00000
  V2 V 0.97947 0.06470 0.17620 1.00000
  V3 V 0.02485 0.93653 0.81276 1.00000
  V4 V 0.22586 0.43653 0.31276 1.00000
  V5 V 0.52614 0.25036 0.74433 1.00000
  V6 V 0.47917 0.75036 0.24433 1.00000
  Rh1 Rh 0.00283 0.50061 0.99456 1.00000
  Rh2 Rh 0.50200 0.00061 0.49456 1.00000
  O1 O 0.36029 0.19688 0.33208 1.00000
  O2 O 0.11074 0.69688 0.83208 1.00000
  O3 O 0.29120 0.29414 0.90582 1.00000
  O4 O 0.50885 0.79414 0.40582 1.00000
  O5 O 0.20210 0.01990 0.65194 1.00000
  O6 O 0.12606 0.51990 0.15194 1.00000
  O7 O 0.71465 0.70742 0.08327 1.00000
  O8 O 0.49466 0.20742 0.58327 1.00000
  O9 O 0.80180 0.98177 0.33705 1.00000
  O10 O 0.87938 0.48177 0.83705 1.00000
  O11 O 0.64344 0.80418 0.65716 1.00000
  O12 O 0.89522 0.30418 0.15716 1.00000
  O13 O 0.40416 0.54901 0.29876 1.00000
  O14 O 0.74807 0.04901 0.79876 1.00000
  O15 O 0.60327 0.45059 0.68952 1.00000
  O16 O 0.25662 0.95059 0.18952 1.00000
  O17 O 0.00128 0.00139 0.99441 1.00000
  O18 O 0.00292 0.50139 0.49441 1.00000

获取直接链接