HfV15O24

Alexandria ALEX

Alex-ID: agm017606212 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

HfV15O24

Alex-ID

agm017606212

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

436.23

Å³

晶胞参数 a

5.5874

晶胞参数 b

9.1888

晶胞参数 c

9.2006

α 角

68.26

β 角

84.90

γ 角

84.88

组成

元素组成（原子分数）

组成信息

化学式

HfV15O24

1.00 · 2.5%

15.00 · 37.5%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0101

eV/atom

形成能

-2.5769

eV/atom

校正后总能量

-368.8056

原始总能量

-326.7207

电子结构

间接带隙

0.4254

直接带隙

0.6660

费米能级态密度

0.1327

总磁矩

31.0000

μB

其他信息

原型 ID

AB15C24_3_spg1

分解产物

V2O3 V HfO2

计算时间

2025-01-30 00:58:16

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: agm017606212).

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 agm017606212
data_agm017606212
_cell_length_a     5.58737
_cell_length_b     9.18875
_cell_length_c     9.20065
_cell_angle_alpha  68.26268
_cell_angle_beta   84.90277
_cell_angle_gamma  84.87617
_cell_volume       436.23256
_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
  Hf1 Hf 0.29573 0.07222 0.07079 1.00000
  V1 V 0.79890 0.57909 0.07248 1.00000
  V2 V 0.70293 0.18163 0.17680 1.00000
  V3 V 0.69894 0.42485 0.42672 1.00000
  V4 V 0.19609 0.66882 0.17920 1.00000
  V5 V 0.79807 0.82290 0.32683 1.00000
  V6 V 0.79899 0.07393 0.57627 1.00000
  V7 V 0.29777 0.32571 0.32506 1.00000
  V8 V 0.79754 0.32720 0.82328 1.00000
  V9 V 0.20037 0.17441 0.66990 1.00000
  V10 V 0.29667 0.57401 0.57492 1.00000
  V11 V 0.70062 0.67435 0.67415 1.00000
  V12 V 0.20049 0.92294 0.42989 1.00000
  V13 V 0.20092 0.43298 0.92348 1.00000
  V14 V 0.30732 0.82609 0.82279 1.00000
  V15 V 0.70567 0.92024 0.92271 1.00000
  O1 O 0.85167 0.37756 0.02719 1.00000
  O2 O 0.00038 0.02853 0.22415 1.00000
  O3 O 0.34926 0.27853 0.12645 1.00000
  O4 O 0.99510 0.47124 0.27733 1.00000
  O5 O 0.85197 0.77421 0.13124 1.00000
  O6 O 0.34498 0.87080 0.02980 1.00000
  O7 O 0.49561 0.52604 0.22603 1.00000
  O8 O 0.65324 0.22275 0.37663 1.00000
  O9 O 0.84915 0.27817 0.62580 1.00000
  O10 O 0.50132 0.97449 0.27757 1.00000
  O11 O 0.14998 0.12429 0.46963 1.00000
  O12 O 0.64827 0.62320 0.47493 1.00000
  O13 O 0.84886 0.87272 0.52563 1.00000
  O14 O 0.34446 0.37420 0.52620 1.00000
  O15 O 0.49966 0.02963 0.71868 1.00000
  O16 O 0.99719 0.52720 0.72198 1.00000
  O17 O 0.15132 0.72321 0.37740 1.00000
  O18 O 0.34986 0.77559 0.62488 1.00000
  O19 O 0.49540 0.47143 0.77680 1.00000
  O20 O 0.00991 0.97532 0.77180 1.00000
  O21 O 0.65530 0.12889 0.97533 1.00000
  O22 O 0.15234 0.22715 0.87368 1.00000
  O23 O 0.65155 0.71690 0.87328 1.00000
  O24 O 0.15619 0.62658 0.97231 1.00000

获取直接链接