CeV3O9

Alexandria ALEX

Alex-ID: agm005998830 · 空间群: C222_1 (#20)

Alexandria Database API

基础信息

化学式

CeV3O9

Alex-ID

agm005998830

元素数

位点数

空间群

C222_1 (#20)

晶系

orthorhombic

体积

416.98

Å³

晶胞参数 a

7.5285

晶胞参数 b

7.5285

晶胞参数 c

7.6717

α 角

90.00

β 角

90.00

γ 角

106.47

组成

元素组成（原子分数）

组成信息

化学式

CeV3O9

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0889

eV/atom

形成能

-2.6608

eV/atom

校正后总能量

-225.0085

原始总能量

-202.2752

电子结构

间接带隙

0.0000

直接带隙

0.0208

费米能级态密度

13.3218

总磁矩

2.0146

μB

其他信息

原型 ID

AB3C9_48_spg20

分解产物

CeV2O7 VO2

计算时间

2023-08-10 08:26:25.479727

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: agm005998830).

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 agm005998830
data_agm005998830
_cell_length_a     7.52849
_cell_length_b     7.52849
_cell_length_c     7.67172
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.46889
_cell_volume       416.98058
_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
  Ce1 Ce 0.60284 0.60284 0.00000 1.00000
  Ce2 Ce 0.39716 0.39716 0.50000 1.00000
  V1 V 0.14778 0.78847 0.02894 1.00000
  V2 V 0.85222 0.21153 0.52894 1.00000
  V3 V 0.78847 0.14778 0.97106 1.00000
  V4 V 0.21153 0.85222 0.47106 1.00000
  V5 V 0.24300 0.24300 0.00000 1.00000
  V6 V 0.75700 0.75700 0.50000 1.00000
  O1 O 0.23244 0.01130 0.92777 1.00000
  O2 O 0.76756 0.98870 0.42777 1.00000
  O3 O 0.01130 0.23244 0.07223 1.00000
  O4 O 0.98870 0.76756 0.57223 1.00000
  O5 O 0.34456 0.37588 0.82249 1.00000
  O6 O 0.65544 0.62412 0.32249 1.00000
  O7 O 0.37588 0.34456 0.17751 1.00000
  O8 O 0.62412 0.65544 0.67751 1.00000
  O9 O 0.33403 0.69821 0.49402 1.00000
  O10 O 0.66597 0.30179 0.99402 1.00000
  O11 O 0.69821 0.33403 0.50598 1.00000
  O12 O 0.30179 0.66597 0.00598 1.00000
  O13 O 0.32613 0.07412 0.52901 1.00000
  O14 O 0.67387 0.92588 0.02901 1.00000
  O15 O 0.07412 0.32613 0.47099 1.00000
  O16 O 0.92588 0.67387 0.97099 1.00000
  O17 O 0.14197 0.85803 0.25000 1.00000
  O18 O 0.85803 0.14197 0.75000 1.00000

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