LiV2OF5

Alexandria ALEX

Alex-ID: agm005222590 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiV2OF5

Alex-ID

agm005222590

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

436.00

Å³

晶胞参数 a

5.2140

晶胞参数 b

5.5216

晶胞参数 c

17.2736

α 角

84.51

β 角

82.81

γ 角

62.19

组成

元素组成（原子分数）

组成信息

化学式

LiV2OF5

4.00 · 11.1%

8.00 · 22.2%

4.00 · 11.1%

20.00 · 55.6%

能量与稳定性

凸包上方能量

0.0692

eV/atom

形成能

-3.0353

eV/atom

校正后总能量

-238.1200

原始总能量

-221.8549

电子结构

间接带隙

1.0291

直接带隙

1.0924

费米能级态密度

-0.0377

总磁矩

16.0000

μB

其他信息

原型 ID

ABC2D5_890_spg1

分解产物

LiV3(OF3)2 LiVF4

计算时间

2024-10-15 17:41:22

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: agm005222590).

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 agm005222590
data_agm005222590
_cell_length_a     5.21397
_cell_length_b     5.52163
_cell_length_c     17.27363
_cell_angle_alpha  84.51479
_cell_angle_beta   82.81380
_cell_angle_gamma  62.18676
_cell_volume       436.00170
_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 0.49996 0.68126 0.31067 1.00000
  Li2 Li 0.61997 0.80061 0.92065 1.00000
  Li3 Li 0.73750 0.94117 0.56006 1.00000
  Li4 Li 0.27658 0.41145 0.05442 1.00000
  V1 V 0.65970 0.59777 0.12819 1.00000
  V2 V 0.72597 0.77059 0.74384 1.00000
  V3 V 0.13439 0.11917 0.63033 1.00000
  V4 V 0.24332 0.25588 0.24348 1.00000
  V5 V 0.89762 0.86212 0.37713 1.00000
  V6 V 0.01985 0.97527 0.99885 1.00000
  V7 V 0.36445 0.40456 0.87509 1.00000
  V8 V 0.47948 0.51605 0.49558 1.00000
  O1 O 0.51379 0.91360 0.65800 1.00000
  O2 O 0.04104 0.40480 0.15421 1.00000
  O3 O 0.27097 0.66244 0.40790 1.00000
  O4 O 0.30731 0.67995 0.94304 1.00000
  F1 F 0.24017 0.79959 0.09263 1.00000
  F2 F 0.15937 0.81918 0.56401 1.00000
  F3 F 0.68970 0.29017 0.06562 1.00000
  F4 F 0.55771 0.93084 0.18238 1.00000
  F5 F 0.52384 0.54120 0.78537 1.00000
  F6 F 0.73848 0.31783 0.58415 1.00000
  F7 F 0.07614 0.00408 0.28077 1.00000
  F8 F 0.79339 0.75068 0.02517 1.00000
  F9 F 0.71194 0.72960 0.47500 1.00000
  F10 F 0.92251 0.55857 0.31249 1.00000
  F11 F 0.03716 0.44869 0.68516 1.00000
  F12 F 0.94596 0.60509 0.84592 1.00000
  F13 F 0.31498 0.26288 0.53419 1.00000
  F14 F 0.49698 0.05573 0.33309 1.00000
  F15 F 0.24022 0.20667 0.97240 1.00000
  F16 F 0.95200 0.97477 0.72180 1.00000
  F17 F 0.48177 0.46408 0.22694 1.00000
  F18 F 0.44135 0.06052 0.82539 1.00000
  F19 F 0.79045 0.19281 0.43296 1.00000
  F20 F 0.76916 0.15269 0.91409 1.00000

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