CeVO4

Alexandria ALEX

Alex-ID: agm005270225 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CeVO4

Alex-ID

agm005270225

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

317.95

Å³

晶胞参数 a

7.4241

晶胞参数 b

6.8305

晶胞参数 c

7.0092

α 角

63.45

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

CeVO4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1049

eV/atom

形成能

-3.0889

eV/atom

校正后总能量

-213.6748

原始总能量

-195.7101

电子结构

间接带隙

0.3520

直接带隙

0.3621

费米能级态密度

-0.5584

总磁矩

4.3182

μB

其他信息

原型 ID

ABC4_1002_spg14

分解产物

CeO2 VO2

计算时间

2023-05-10 01:51:12.219739

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: agm005270225).

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 agm005270225
data_agm005270225
_cell_length_a     7.42409
_cell_length_b     6.83048
_cell_length_c     7.00925
_cell_angle_alpha  63.44840
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.95246
_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 0.16461 0.34039 0.80177 1.00000
  Ce2 Ce 0.66461 0.15961 0.19823 1.00000
  Ce3 Ce 0.83539 0.65961 0.19823 1.00000
  Ce4 Ce 0.33539 0.84039 0.80177 1.00000
  V1 V 0.30238 0.80566 0.28668 1.00000
  V2 V 0.80238 0.69434 0.71332 1.00000
  V3 V 0.69762 0.19434 0.71332 1.00000
  V4 V 0.19762 0.30566 0.28668 1.00000
  O1 O 0.99553 0.74974 0.81173 1.00000
  O2 O 0.49553 0.75026 0.18827 1.00000
  O3 O 0.00447 0.25026 0.18827 1.00000
  O4 O 0.50447 0.24974 0.81173 1.00000
  O5 O 0.19668 0.97853 0.01287 1.00000
  O6 O 0.69668 0.52147 0.98713 1.00000
  O7 O 0.80332 0.02147 0.98713 1.00000
  O8 O 0.30332 0.47853 0.01287 1.00000
  O9 O 0.28724 0.67292 0.59241 1.00000
  O10 O 0.78724 0.82708 0.40759 1.00000
  O11 O 0.71276 0.32708 0.40759 1.00000
  O12 O 0.21276 0.17292 0.59241 1.00000
  O13 O 0.12733 0.57422 0.30802 1.00000
  O14 O 0.62733 0.92578 0.69198 1.00000
  O15 O 0.87267 0.42578 0.69198 1.00000
  O16 O 0.37267 0.07422 0.30802 1.00000

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