HoV3O9

Alexandria ALEX

Alex-ID: agm005998905 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

HoV3O9

Alex-ID

agm005998905

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

498.78

Å³

晶胞参数 a

7.4642

晶胞参数 b

8.4948

晶胞参数 c

9.5889

α 角

73.78

β 角

67.09

γ 角

63.94

组成

元素组成（原子分数）

组成信息

化学式

HoV3O9

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.7295

eV/atom

校正后总能量

-224.0829

原始总能量

-201.3496

电子结构

间接带隙

2.7790

直接带隙

2.7852

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_273_spg15

分解产物

HoV3O9

计算时间

2023-08-10 09:57:57.691172

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: agm005998905).

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 agm005998905
data_agm005998905
_cell_length_a     7.46420
_cell_length_b     8.49482
_cell_length_c     9.58886
_cell_angle_alpha  73.77988
_cell_angle_beta   67.09452
_cell_angle_gamma  63.93831
_cell_volume       498.78287
_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
  Ho1 Ho 0.00308 0.50059 0.99449 1.00000
  Ho2 Ho 0.50185 0.00059 0.49449 1.00000
  V1 V 0.78901 0.55148 0.66707 1.00000
  V2 V 0.99243 0.05148 0.16707 1.00000
  V3 V 0.01198 0.94997 0.82205 1.00000
  V4 V 0.21600 0.44997 0.32205 1.00000
  V5 V 0.54928 0.25005 0.74420 1.00000
  V6 V 0.45646 0.75005 0.24420 1.00000
  O1 O 0.34996 0.22935 0.33835 1.00000
  O2 O 0.08235 0.72935 0.83835 1.00000
  O3 O 0.32078 0.30408 0.88756 1.00000
  O4 O 0.48758 0.80408 0.38756 1.00000
  O5 O 0.18642 0.01727 0.66992 1.00000
  O6 O 0.12638 0.51727 0.16992 1.00000
  O7 O 0.68498 0.69716 0.10077 1.00000
  O8 O 0.51709 0.19716 0.60077 1.00000
  O9 O 0.81691 0.98517 0.31899 1.00000
  O10 O 0.87893 0.48517 0.81899 1.00000
  O11 O 0.65208 0.77166 0.65144 1.00000
  O12 O 0.92482 0.27166 0.15144 1.00000
  O13 O 0.37869 0.56314 0.30729 1.00000
  O14 O 0.75087 0.06314 0.80729 1.00000
  O15 O 0.62946 0.43560 0.68133 1.00000
  O16 O 0.25362 0.93560 0.18133 1.00000
  O17 O 0.00115 0.00198 0.99437 1.00000
  O18 O 0.00249 0.50198 0.49437 1.00000

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