ZrV15O24

Alexandria ALEX

Alex-ID: agm017603696 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

ZrV15O24

Alex-ID

agm017603696

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

437.53

Å³

晶胞参数 a

5.5894

晶胞参数 b

9.2086

晶胞参数 c

9.2048

α 角

68.26

β 角

84.90

γ 角

84.91

组成

元素组成（原子分数）

组成信息

化学式

ZrV15O24

1.00 · 2.5%

15.00 · 37.5%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0125

eV/atom

形成能

-2.5586

eV/atom

校正后总能量

-366.6680

原始总能量

-324.5830

电子结构

间接带隙

0.4631

直接带隙

0.7037

费米能级态密度

-0.0576

总磁矩

31.0000

μB

其他信息

原型 ID

AB15C24_3_spg1

分解产物

V2O3 V ZrO2

计算时间

2025-01-23 04:30:03

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: agm017603696).

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 agm017603696
data_agm017603696
_cell_length_a     5.58935
_cell_length_b     9.20858
_cell_length_c     9.20481
_cell_angle_alpha  68.25864
_cell_angle_beta   84.90448
_cell_angle_gamma  84.90628
_cell_volume       437.53029
_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
  Zr1 Zr 0.70767 0.93118 0.92906 1.00000
  V1 V 0.20177 0.92738 0.42130 1.00000
  V2 V 0.29891 0.82304 0.81820 1.00000
  V3 V 0.30137 0.57323 0.57546 1.00000
  V4 V 0.80441 0.82013 0.33250 1.00000
  V5 V 0.20252 0.67238 0.17756 1.00000
  V6 V 0.20149 0.42375 0.92620 1.00000
  V7 V 0.70247 0.67508 0.67437 1.00000
  V8 V 0.20267 0.17739 0.67189 1.00000
  V9 V 0.79966 0.33135 0.82517 1.00000
  V10 V 0.70335 0.42520 0.42583 1.00000
  V11 V 0.29924 0.32579 0.32557 1.00000
  V12 V 0.79941 0.56984 0.07704 1.00000
  V13 V 0.79910 0.07660 0.56631 1.00000
  V14 V 0.69251 0.17756 0.17447 1.00000
  V15 V 0.29339 0.07723 0.07958 1.00000
  O1 O 0.14773 0.97249 0.62227 1.00000
  O2 O 0.00276 0.77319 0.97189 1.00000
  O3 O 0.64959 0.87379 0.71924 1.00000
  O4 O 0.00574 0.72254 0.52886 1.00000
  O5 O 0.14745 0.86830 0.22624 1.00000
  O6 O 0.65271 0.97010 0.13325 1.00000
  O7 O 0.50464 0.77357 0.47412 1.00000
  O8 O 0.34700 0.62305 0.77727 1.00000
  O9 O 0.15096 0.37463 0.72195 1.00000
  O10 O 0.49764 0.72057 0.02555 1.00000
  O11 O 0.85030 0.53055 0.87574 1.00000
  O12 O 0.35184 0.52471 0.37714 1.00000
  O13 O 0.15080 0.47339 0.12780 1.00000
  O14 O 0.65577 0.47437 0.62560 1.00000
  O15 O 0.50076 0.28100 0.97038 1.00000
  O16 O 0.00275 0.27815 0.47229 1.00000
  O17 O 0.84854 0.62244 0.27671 1.00000
  O18 O 0.65003 0.37511 0.22433 1.00000
  O19 O 0.50448 0.22354 0.52790 1.00000
  O20 O 0.98928 0.22804 0.02432 1.00000
  O21 O 0.33968 0.02475 0.87070 1.00000
  O22 O 0.84749 0.13019 0.76922 1.00000
  O23 O 0.34781 0.12680 0.28312 1.00000
  O24 O 0.84430 0.02761 0.37358 1.00000

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