Li3V4(OF3)3

Alexandria ALEX

Alex-ID: agm005286245 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li3V4(OF3)3

Alex-ID

agm005286245

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

433.86

Å³

晶胞参数 a

5.2070

晶胞参数 b

5.5319

晶胞参数 c

17.2364

α 角

87.40

β 角

98.25

γ 角

117.96

组成

元素组成（原子分数）

组成信息

化学式

Li3V4(OF3)3

6.00 · 15.8%

8.00 · 21.1%

6.00 · 15.8%

18.00 · 47.4%

能量与稳定性

凸包上方能量

0.0940

eV/atom

形成能

-2.9471

eV/atom

校正后总能量

-251.7413

原始总能量

-234.0716

电子结构

间接带隙

0.8689

直接带隙

0.8689

费米能级态密度

-0.1027

总磁矩

16.0000

μB

其他信息

原型 ID

A3B3C4D9_12_spg1

分解产物

LiV3(OF3)2 V2O3 LiF

计算时间

2024-10-17 19:35:35

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: agm005286245).

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 agm005286245
data_agm005286245
_cell_length_a     5.20704
_cell_length_b     5.53185
_cell_length_c     17.23638
_cell_angle_alpha  87.40042
_cell_angle_beta   98.25139
_cell_angle_gamma  117.95952
_cell_volume       433.86019
_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 0.32436 0.59498 0.05634 1.00000
  Li2 Li 0.55681 0.68375 0.42393 1.00000
  Li3 Li 0.79965 0.84416 0.79843 1.00000
  Li4 Li 0.81353 0.30695 0.30708 1.00000
  Li5 Li 0.59602 0.23937 0.92826 1.00000
  Li6 Li 0.28868 0.04485 0.55043 1.00000
  V1 V 0.48646 0.72555 0.24210 1.00000
  V2 V 0.74943 0.85684 0.62974 1.00000
  V3 V 0.27762 0.66790 0.87040 1.00000
  V4 V 0.00414 0.49207 0.49307 1.00000
  V5 V 0.71518 0.38068 0.12341 1.00000
  V6 V 0.51106 0.26185 0.74868 1.00000
  V7 V 0.03541 0.03142 0.00481 1.00000
  V8 V 0.21194 0.09639 0.38065 1.00000
  O1 O 0.55173 0.59295 0.15471 1.00000
  O2 O 0.55707 0.57940 0.69520 1.00000
  O3 O 0.08097 0.34781 0.40535 1.00000
  O4 O 0.52689 0.97575 0.82063 1.00000
  O5 O 0.98250 0.79499 0.44095 1.00000
  O6 O 0.44061 0.24778 0.02580 1.00000
  F1 F 0.90791 0.97617 0.28238 1.00000
  F2 F 0.45348 0.72894 0.52792 1.00000
  F3 F 0.44093 0.90406 0.34326 1.00000
  F4 F 0.95123 0.19659 0.09183 1.00000
  F5 F 0.57035 0.82008 0.97369 1.00000
  F6 F 0.03794 0.51303 0.22147 1.00000
  F7 F 0.01768 0.18814 0.56635 1.00000
  F8 F 0.01573 0.70111 0.06044 1.00000
  F9 F 0.01839 0.35745 0.94305 1.00000
  F10 F 0.49047 0.06281 0.19162 1.00000
  F11 F 0.95669 0.47508 0.78545 1.00000
  F12 F 0.97534 0.68644 0.59274 1.00000
  F13 F 0.55956 0.09036 0.65023 1.00000
  F14 F 0.06092 0.87322 0.90137 1.00000
  F15 F 0.54900 0.26376 0.47503 1.00000
  F16 F 0.50947 0.42621 0.31571 1.00000
  F17 F 0.48086 0.44562 0.84967 1.00000
  F18 F 0.07150 0.04341 0.72535 1.00000

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