CaTi3V5O16

Alexandria ALEX

Alex-ID: agm005259752 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CaTi3V5O16

Alex-ID

agm005259752

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

294.59

Å³

晶胞参数 a

6.0739

晶胞参数 b

6.0291

晶胞参数 c

9.2672

α 角

88.80

β 角

89.09

γ 角

60.26

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

0.1034

eV/atom

形成能

-2.8508

eV/atom

校正后总能量

-221.8802

原始总能量

-202.2336

电子结构

间接带隙

0.5913

直接带隙

0.6695

费米能级态密度

-0.2779

总磁矩

7.0000

μB

其他信息

原型 ID

AB3C5D16_4_spg1

分解产物

CaV2O5 V3O5 TiO2

计算时间

2023-05-10 10:07:46.523541

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: agm005259752).

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 agm005259752
data_agm005259752
_cell_length_a     6.07393
_cell_length_b     6.02906
_cell_length_c     9.26724
_cell_angle_alpha  88.80085
_cell_angle_beta   89.08803
_cell_angle_gamma  60.25819
_cell_volume       294.59198
_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 0.33670 0.31640 0.87614 1.00000
  Ti1 Ti 0.13218 0.66563 0.22103 1.00000
  Ti2 Ti 0.18217 0.13013 0.22490 1.00000
  Ti3 Ti 0.35014 0.82677 0.69260 1.00000
  V1 V 0.34696 0.33368 0.47821 1.00000
  V2 V 0.67250 0.16490 0.21841 1.00000
  V3 V 0.67076 0.65088 0.00310 1.00000
  V4 V 0.83639 0.31693 0.70926 1.00000
  V5 V 0.84703 0.81545 0.70535 1.00000
  O1 O 0.19116 0.63508 0.61901 1.00000
  O2 O 0.05298 0.47320 0.35302 1.00000
  O3 O 0.32232 0.34386 0.11343 1.00000
  O4 O 0.01629 0.98075 0.32677 1.00000
  O5 O 0.00999 0.98064 0.80524 1.00000
  O6 O 0.17722 0.17005 0.61562 1.00000
  O7 O 0.48033 0.46589 0.35737 1.00000
  O8 O 0.46772 0.04730 0.34914 1.00000
  O9 O 0.33986 0.82601 0.11605 1.00000
  O10 O 0.66474 0.14837 0.61665 1.00000
  O11 O 0.52760 0.91648 0.83477 1.00000
  O12 O 0.56327 0.49167 0.83619 1.00000
  O13 O 0.67253 0.65192 0.59872 1.00000
  O14 O 0.83049 0.82726 0.11440 1.00000
  O15 O 0.93980 0.53256 0.83436 1.00000
  O16 O 0.84805 0.33006 0.11739 1.00000

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