CaV8(OF)8

Alexandria ALEX

Alex-ID: agm005221555 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CaV8(OF)8

Alex-ID

agm005221555

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

302.35

Å³

晶胞参数 a

5.0312

晶胞参数 b

5.7440

晶胞参数 c

10.5436

α 角

96.04

β 角

92.06

γ 角

92.92

组成

元素组成（原子分数）

组成信息

化学式

CaV8(OF)8

1.00 · 4.0%

8.00 · 32.0%

能量与稳定性

凸包上方能量

0.2269

eV/atom

形成能

-2.6734

eV/atom

校正后总能量

-192.8152

原始总能量

-173.7408

电子结构

间接带隙

0.3812

直接带隙

0.4564

费米能级态密度

0.6628

总磁矩

18.0000

μB

其他信息

原型 ID

AB8C8D8_4_spg1

分解产物

CaVF5 VF2 V2O3 CaF2

计算时间

2023-05-10 12:23:08.128758

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: agm005221555).

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 agm005221555
data_agm005221555
_cell_length_a     5.03116
_cell_length_b     5.74404
_cell_length_c     10.54358
_cell_angle_alpha  96.03928
_cell_angle_beta   92.06368
_cell_angle_gamma  92.91645
_cell_volume       302.35473
_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 0.50863 0.37491 0.62684 1.00000
  V1 V 0.49690 0.80573 0.75620 1.00000
  V2 V 0.50635 0.49706 0.00215 1.00000
  V3 V 0.52039 0.24158 0.25863 1.00000
  V4 V 0.53275 0.93636 0.47130 1.00000
  V5 V 0.99195 0.26523 0.77564 1.00000
  V6 V 0.03060 0.72468 0.22712 1.00000
  V7 V 0.01482 0.49211 0.49116 1.00000
  V8 V 0.00406 0.99967 0.00582 1.00000
  O1 O 0.82100 0.26676 0.93642 1.00000
  O2 O 0.69212 0.51447 0.17385 1.00000
  O3 O 0.67452 0.26595 0.43027 1.00000
  O4 O 0.70308 0.05891 0.67182 1.00000
  O5 O 0.35383 0.70751 0.56142 1.00000
  O6 O 0.33135 0.94657 0.30841 1.00000
  O7 O 0.33449 0.46228 0.82486 1.00000
  O8 O 0.18564 0.72310 0.06249 1.00000
  F1 F 0.85805 0.77269 0.40822 1.00000
  F2 F 0.87940 0.57037 0.69071 1.00000
  F3 F 0.82848 0.02278 0.17988 1.00000
  F4 F 0.68990 0.79283 0.93833 1.00000
  F5 F 0.31981 0.20831 0.07481 1.00000
  F6 F 0.19611 0.44277 0.30918 1.00000
  F7 F 0.16883 0.97359 0.83148 1.00000
  F8 F 0.13472 0.19570 0.57673 1.00000

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