CaCe3V4O16

Alexandria ALEX

Alex-ID: agm003229877 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式

CaCe3V4O16

Alex-ID

agm003229877

元素数

位点数

空间群

P-4m2 (#115)

晶系

tetragonal

体积

350.19

Å³

晶胞参数 a

7.3439

晶胞参数 b

7.3439

晶胞参数 c

6.4931

α 角

90.00

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

CaCe3V4O16

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0016

eV/atom

形成能

-3.1116

eV/atom

校正后总能量

-210.2890

原始总能量

-192.3243

电子结构

间接带隙

0.0000

直接带隙

0.0017

费米能级态密度

15.7720

总磁矩

2.0558

μB

其他信息

原型 ID

AB3C4D16_6_spg115

分解产物

CaCeV2O8 CeO2 VO2

计算时间

2021-12-11 05:15:54.952138

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: agm003229877).

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 agm003229877
data_agm003229877
_cell_length_a     7.34387
_cell_length_b     7.34387
_cell_length_c     6.49306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.18651
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.75135 1.00000
  Ce3 Ce 0.50000 0.00000 0.24865 1.00000
  V1 V 0.50000 0.00000 0.74751 1.00000
  V2 V 0.00000 0.50000 0.25249 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  V4 V 0.50000 0.50000 0.00000 1.00000
  O1 O 0.31612 0.00000 0.92283 1.00000
  O2 O 0.82138 0.50000 0.42447 1.00000
  O3 O 0.00000 0.18142 0.67336 1.00000
  O4 O 0.50000 0.68663 0.16616 1.00000
  O5 O 0.00000 0.81858 0.67336 1.00000
  O6 O 0.50000 0.31337 0.16616 1.00000
  O7 O 0.68388 0.00000 0.92283 1.00000
  O8 O 0.17862 0.50000 0.42447 1.00000
  O9 O 0.18142 0.00000 0.32664 1.00000
  O10 O 0.68663 0.50000 0.83384 1.00000
  O11 O 0.50000 0.82138 0.57553 1.00000
  O12 O 0.00000 0.31612 0.07717 1.00000
  O13 O 0.50000 0.17862 0.57553 1.00000
  O14 O 0.00000 0.68388 0.07717 1.00000
  O15 O 0.81858 0.00000 0.32664 1.00000
  O16 O 0.31337 0.50000 0.83384 1.00000

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