LiV3OF11

Alexandria ALEX

Alex-ID: agm005284404 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiV3OF11

Alex-ID

agm005284404

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

434.76

Å³

晶胞参数 a

5.2300

晶胞参数 b

5.4449

晶胞参数 c

15.5135

α 角

100.21

β 角

90.17

γ 角

90.45

组成

元素组成（原子分数）

组成信息

化学式

LiV3OF11

2.00 · 6.3%

6.00 · 18.8%

2.00 · 6.3%

22.00 · 68.8%

能量与稳定性

凸包上方能量

0.0435

eV/atom

形成能

-2.9854

eV/atom

校正后总能量

-195.2394

原始总能量

-183.7428

电子结构

间接带隙

1.3878

直接带隙

1.3897

费米能级态密度

-0.0008

总磁矩

6.0000

μB

其他信息

原型 ID

ABC3D11_1_spg1

分解产物

VF4 VOF2 LiVF5

计算时间

2024-10-15 20:29:38

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: agm005284404).

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 agm005284404
data_agm005284404
_cell_length_a     5.22996
_cell_length_b     5.44494
_cell_length_c     15.51350
_cell_angle_alpha  100.21377
_cell_angle_beta   90.16546
_cell_angle_gamma  90.44691
_cell_volume       434.75711
_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 0.67918 0.54587 0.50618 1.00000
  Li2 Li 0.19232 0.96117 0.48925 1.00000
  V1 V 0.51029 0.16470 0.32217 1.00000
  V2 V 0.99862 0.34255 0.67823 1.00000
  V3 V 0.49381 0.50016 0.99979 1.00000
  V4 V 0.98939 0.63212 0.31864 1.00000
  V5 V 0.48970 0.84685 0.66966 1.00000
  V6 V 0.99365 1.00000 0.99930 1.00000
  O1 O 0.78696 0.37378 0.30598 1.00000
  O2 O 0.42248 0.79655 0.56057 1.00000
  F1 F 0.81579 0.02974 0.64849 1.00000
  F2 F 0.69159 0.18926 0.97403 1.00000
  F3 F 0.30377 0.16506 0.70381 1.00000
  F4 F 0.89850 0.03733 0.11008 1.00000
  F5 F 0.58434 0.21977 0.44249 1.00000
  F6 F 0.88686 0.37717 0.78538 1.00000
  F7 F 0.38192 0.11677 0.21633 1.00000
  F8 F 0.10320 0.27913 0.56175 1.00000
  F9 F 0.39535 0.45775 0.88920 1.00000
  F10 F 0.79621 0.68825 0.97240 1.00000
  F11 F 0.71182 0.51420 0.63456 1.00000
  F12 F 0.19242 0.31233 0.02724 1.00000
  F13 F 0.29304 0.45915 0.35351 1.00000
  F14 F 0.18403 0.65147 0.69818 1.00000
  F15 F 0.59537 0.54053 0.11017 1.00000
  F16 F 0.61348 0.84160 0.77855 1.00000
  F17 F 0.91993 0.71910 0.44573 1.00000
  F18 F 0.12506 0.64608 0.21454 1.00000
  F19 F 0.09092 0.96788 0.88914 1.00000
  F20 F 0.71969 0.87160 0.30031 1.00000
  F21 F 0.22466 0.95495 0.36156 1.00000
  F22 F 0.29599 0.81065 0.02496 1.00000

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