CaV2O10

Alexandria ALEX

Alex-ID: agm005245953 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CaV2O10

Alex-ID

agm005245953

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

392.65

Å³

晶胞参数 a

6.7913

晶胞参数 b

8.0623

晶胞参数 c

9.0981

α 角

107.03

β 角

88.15

γ 角

123.35

组成

元素组成（原子分数）

组成信息

化学式

CaV2O10

2.00 · 7.7%

4.00 · 15.4%

20.00 · 76.9%

能量与稳定性

凸包上方能量

0.1072

eV/atom

形成能

-1.8819

eV/atom

校正后总能量

-188.5720

原始总能量

-167.7982

电子结构

间接带隙

0.6298

直接带隙

0.6929

费米能级态密度

-0.6390

总磁矩

1.8989

μB

其他信息

原型 ID

AB2C10_167_spg2

分解产物

CaV2O6 CaO10 V2O5

计算时间

2023-05-10 22:00:29.921344

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: agm005245953).

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 agm005245953
data_agm005245953
_cell_length_a     6.79127
_cell_length_b     8.06227
_cell_length_c     9.09814
_cell_angle_alpha  107.03279
_cell_angle_beta   88.15410
_cell_angle_gamma  123.35163
_cell_volume       392.64971
_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 0.98837 0.67984 0.83776 1.00000
  Ca2 Ca 0.01163 0.32016 0.16224 1.00000
  V1 V 0.42957 0.10535 0.65450 1.00000
  V2 V 0.57043 0.89465 0.34550 1.00000
  V3 V 0.89673 0.04597 0.69414 1.00000
  V4 V 0.10327 0.95403 0.30586 1.00000
  O1 O 0.66024 0.02588 0.57556 1.00000
  O2 O 0.33976 0.97412 0.42444 1.00000
  O3 O 0.18175 0.14540 0.63146 1.00000
  O4 O 0.81825 0.85460 0.36854 1.00000
  O5 O 0.31890 0.54072 0.71226 1.00000
  O6 O 0.68110 0.45928 0.28774 1.00000
  O7 O 0.80867 0.81413 0.71140 1.00000
  O8 O 0.19133 0.18587 0.28860 1.00000
  O9 O 0.31958 0.95338 0.76869 1.00000
  O10 O 0.68042 0.04662 0.23131 1.00000
  O11 O 0.64683 0.35496 0.75666 1.00000
  O12 O 0.35317 0.64504 0.24334 1.00000
  O13 O 0.94471 0.22066 0.87284 1.00000
  O14 O 0.05529 0.77934 0.12716 1.00000
  O15 O 0.89206 0.93493 0.00107 1.00000
  O16 O 0.10794 0.06507 0.99893 1.00000
  O17 O 0.30875 0.59556 0.85977 1.00000
  O18 O 0.69125 0.40444 0.14023 1.00000
  O19 O 0.84044 0.47450 0.37757 1.00000
  O20 O 0.15956 0.52550 0.62243 1.00000

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