LiV3(OF3)2

Alexandria ALEX

Alex-ID: agm005241567 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiV3(OF3)2

Alex-ID

agm005241567

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

277.25

Å³

晶胞参数 a

5.2131

晶胞参数 b

7.2006

晶胞参数 c

7.5304

α 角

78.84

β 角

88.73

γ 角

89.52

组成

元素组成（原子分数）

组成信息

化学式

LiV3(OF3)2

2.00 · 8.3%

6.00 · 25.0%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0798

eV/atom

形成能

-2.9654

eV/atom

校正后总能量

-166.5877

原始总能量

-153.6866

电子结构

间接带隙

1.2544

直接带隙

1.3383

费米能级态密度

-0.0050

总磁矩

12.0000

μB

其他信息

原型 ID

AB2C3D6_24_spg2

分解产物

LiV3(OF3)2

计算时间

2023-05-09 19:47:25.182242

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: agm005241567).

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 agm005241567
data_agm005241567
_cell_length_a     5.21311
_cell_length_b     7.20057
_cell_length_c     7.53043
_cell_angle_alpha  78.83690
_cell_angle_beta   88.73381
_cell_angle_gamma  89.52080
_cell_volume       277.25397
_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
  Li1 Li 0.21613 0.15825 0.16646 1.00000
  Li2 Li 0.78387 0.84175 0.83354 1.00000
  V1 V 0.28341 0.66699 0.18513 1.00000
  V2 V 0.75858 0.82869 0.32802 1.00000
  V3 V 0.25585 0.68407 0.68831 1.00000
  V4 V 0.74415 0.31593 0.31169 1.00000
  V5 V 0.24142 0.17131 0.67198 1.00000
  V6 V 0.71659 0.33301 0.81487 1.00000
  O1 O 0.59239 0.57706 0.29909 1.00000
  O2 O 0.11715 0.92617 0.68819 1.00000
  O3 O 0.88285 0.07383 0.31181 1.00000
  O4 O 0.40761 0.42294 0.70091 1.00000
  F1 F 0.42779 0.92497 0.19671 1.00000
  F2 F 0.95002 0.80200 0.09089 1.00000
  F3 F 0.09590 0.68715 0.42813 1.00000
  F4 F 0.07867 0.42346 0.19269 1.00000
  F5 F 0.58125 0.31001 0.06580 1.00000
  F6 F 0.58698 0.79619 0.57677 1.00000
  F7 F 0.41302 0.20381 0.42323 1.00000
  F8 F 0.41875 0.68999 0.93420 1.00000
  F9 F 0.92133 0.57654 0.80731 1.00000
  F10 F 0.90410 0.31285 0.57187 1.00000
  F11 F 0.04998 0.19800 0.90911 1.00000
  F12 F 0.57221 0.07503 0.80329 1.00000

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