YbV4O8

Alexandria ALEX

Alex-ID: agm005267777 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

YbV4O8

Alex-ID

agm005267777

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

302.12

Å³

晶胞参数 a

3.0881

晶胞参数 b

9.1126

晶胞参数 c

10.7392

α 角

88.58

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

YbV4O8

2.00 · 7.7%

8.00 · 30.8%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.1057

eV/atom

形成能

-2.6228

eV/atom

校正后总能量

-223.5257

原始总能量

-198.8331

电子结构

间接带隙

0.0000

直接带隙

0.0222

费米能级态密度

31.4685

总磁矩

11.9181

μB

其他信息

原型 ID

AB4C8_306_spg11

分解产物

YbVO3 V3O5

计算时间

2023-05-10 21:42:02.830034

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: agm005267777).

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 agm005267777
data_agm005267777
_cell_length_a     3.08815
_cell_length_b     9.11263
_cell_length_c     10.73922
_cell_angle_alpha  88.58216
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.12160
_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
  Yb1 Yb 0.25000 0.25141 0.15342 1.00000
  Yb2 Yb 0.75000 0.74859 0.84658 1.00000
  V1 V 0.25000 0.44261 0.38893 1.00000
  V2 V 0.75000 0.55739 0.61107 1.00000
  V3 V 0.75000 0.07708 0.88431 1.00000
  V4 V 0.25000 0.92292 0.11569 1.00000
  V5 V 0.25000 0.41964 0.89031 1.00000
  V6 V 0.75000 0.58036 0.10969 1.00000
  V7 V 0.75000 0.06953 0.39557 1.00000
  V8 V 0.25000 0.93047 0.60443 1.00000
  O1 O 0.25000 0.02596 0.28375 1.00000
  O2 O 0.75000 0.97404 0.71625 1.00000
  O3 O 0.75000 0.49371 0.79202 1.00000
  O4 O 0.25000 0.50629 0.20798 1.00000
  O5 O 0.25000 0.21499 0.86304 1.00000
  O6 O 0.75000 0.78501 0.13696 1.00000
  O7 O 0.75000 0.27750 0.33659 1.00000
  O8 O 0.25000 0.72250 0.66341 1.00000
  O9 O 0.25000 0.43557 0.57730 1.00000
  O10 O 0.75000 0.56443 0.42270 1.00000
  O11 O 0.75000 0.07861 0.07541 1.00000
  O12 O 0.25000 0.92139 0.92459 1.00000
  O13 O 0.25000 0.10867 0.51382 1.00000
  O14 O 0.75000 0.89133 0.48618 1.00000
  O15 O 0.75000 0.38372 0.02436 1.00000
  O16 O 0.25000 0.61628 0.97564 1.00000

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