CeVO4

Alexandria ALEX

Alex-ID: agm005267937 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CeVO4

Alex-ID

agm005267937

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

334.88

Å³

晶胞参数 a

8.9855

晶胞参数 b

6.2648

晶胞参数 c

6.4769

α 角

66.70

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

0.1362

eV/atom

形成能

-3.0577

eV/atom

校正后总能量

-212.9249

原始总能量

-194.9603

电子结构

间接带隙

0.7215

直接带隙

0.7345

费米能级态密度

-0.5398

总磁矩

4.0000

μB

其他信息

原型 ID

ABC4_4015_spg14

分解产物

CeO2 VO2

计算时间

2023-05-10 04:18:03.479803

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: agm005267937).

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 agm005267937
data_agm005267937
_cell_length_a     8.98554
_cell_length_b     6.26477
_cell_length_c     6.47691
_cell_angle_alpha  66.70444
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.87691
_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 0.84455 0.92420 0.70443 1.00000
  Ce2 Ce 0.15545 0.07580 0.29557 1.00000
  Ce3 Ce 0.65545 0.92420 0.20443 1.00000
  Ce4 Ce 0.34455 0.07580 0.79557 1.00000
  V1 V 0.14826 0.59672 0.78364 1.00000
  V2 V 0.64826 0.40328 0.71636 1.00000
  V3 V 0.35174 0.59672 0.28364 1.00000
  V4 V 0.85174 0.40328 0.21636 1.00000
  O1 O 0.45640 0.42948 0.72054 1.00000
  O2 O 0.88916 0.05119 0.32877 1.00000
  O3 O 0.61084 0.05119 0.82877 1.00000
  O4 O 0.78651 0.32913 0.52043 1.00000
  O5 O 0.32024 0.25660 0.41805 1.00000
  O6 O 0.71349 0.32913 0.02043 1.00000
  O7 O 0.38916 0.94881 0.17123 1.00000
  O8 O 0.82024 0.74340 0.08195 1.00000
  O9 O 0.11084 0.94881 0.67123 1.00000
  O10 O 0.17976 0.25660 0.91805 1.00000
  O11 O 0.95640 0.57052 0.77946 1.00000
  O12 O 0.28651 0.67087 0.97957 1.00000
  O13 O 0.21349 0.67087 0.47957 1.00000
  O14 O 0.54360 0.57052 0.27946 1.00000
  O15 O 0.04360 0.42948 0.22054 1.00000
  O16 O 0.67976 0.74340 0.58195 1.00000

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