CaTi3V5O16

Alexandria ALEX

Alex-ID: agm005249938 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CaTi3V5O16

Alex-ID

agm005249938

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

333.52

Å³

晶胞参数 a

5.9302

晶胞参数 b

6.0409

晶胞参数 c

10.6011

α 角

90.40

β 角

90.54

γ 角

118.56

组成

元素组成（原子分数）

组成信息

化学式

CaTi3V5O16

1.00 · 4.0%

3.00 · 12.0%

5.00 · 20.0%

16.00 · 64.0%

能量与稳定性

凸包上方能量

0.1556

eV/atom

形成能

-2.7986

eV/atom

校正后总能量

-220.5756

原始总能量

-200.9289

电子结构

间接带隙

1.2629

直接带隙

1.3080

费米能级态密度

-0.0033

总磁矩

6.9999

μB

其他信息

原型 ID

AB3C5D16_6_spg1

分解产物

CaV2O5 V3O5 TiO2

计算时间

2023-05-10 09:49:00.039685

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: agm005249938).

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 agm005249938
data_agm005249938
_cell_length_a     5.93016
_cell_length_b     6.04088
_cell_length_c     10.60114
_cell_angle_alpha  90.39824
_cell_angle_beta   90.53971
_cell_angle_gamma  118.55708
_cell_volume       333.52349
_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 0.33046 0.65831 0.44611 1.00000
  Ti1 Ti 0.24902 0.30628 0.16067 1.00000
  Ti2 Ti 0.64212 0.99020 0.17465 1.00000
  Ti3 Ti 0.82744 0.16288 0.69171 1.00000
  V1 V 0.33276 0.65918 0.74866 1.00000
  V2 V 0.01964 0.67427 0.16599 1.00000
  V3 V 0.70398 0.35812 0.95768 1.00000
  V4 V 0.83504 0.65860 0.70609 1.00000
  V5 V 0.31888 0.15034 0.72303 1.00000
  O1 O 0.16561 0.33715 0.62535 1.00000
  O2 O 0.37171 0.39230 0.30903 1.00000
  O3 O 0.34405 0.68403 0.12064 1.00000
  O4 O 0.96724 0.97220 0.19255 1.00000
  O5 O 0.01297 0.00695 0.80115 1.00000
  O6 O 0.64361 0.82291 0.62734 1.00000
  O7 O 0.98248 0.58283 0.31601 1.00000
  O8 O 0.57805 0.00331 0.32847 1.00000
  O9 O 0.91407 0.31158 0.08729 1.00000
  O10 O 0.18389 0.81960 0.63133 1.00000
  O11 O 0.53425 0.04251 0.82540 1.00000
  O12 O 0.97573 0.47341 0.81852 1.00000
  O13 O 0.64701 0.30929 0.61736 1.00000
  O14 O 0.44205 0.16630 0.08000 1.00000
  O15 O 0.50880 0.47267 0.81846 1.00000
  O16 O 0.79185 0.65124 0.02082 1.00000

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