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Li3V4FeO12

Alexandria ALEX

Alex-ID: agm005267598 · 空间群: P1 (#1)

基础信息

化学式
Li3V4FeO12
Alex-ID
agm005267598
元素数
4
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
252.30
ų
晶胞参数 a
5.7971
Å
晶胞参数 b
6.8916
Å
晶胞参数 c
6.9220
Å
α 角
79.42
°
β 角
75.15
°
γ 角
71.80
°

组成

元素组成(原子分数)
组成信息
化学式
Li3V4FeO12
Li
3.00 · 15.0%
V
4.00 · 20.0%
Fe
1.00 · 5.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0432
eV/atom
形成能
-2.3468
eV/atom
校正后总能量
-157.1135
eV
原始总能量
-139.2250
eV

电子结构

间接带隙
1.2335
eV
直接带隙
1.2593
eV
费米能级态密度
-0.0058
总磁矩
4.9827
μB

其他信息

原型 ID

AB3C4D12_115_spg1

分解产物

LiV2O5 V2Fe2O7 LiVO3 Li3VO4

计算时间

2023-05-08 03:25:39.700613

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: agm005267598).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005267598
data_agm005267598
_cell_length_a     5.79705
_cell_length_b     6.89158
_cell_length_c     6.92196
_cell_angle_alpha  79.42180
_cell_angle_beta   75.14829
_cell_angle_gamma  71.79560
_cell_volume       252.30224
_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 0.75882 0.09273 0.90670 1.00000
  Li2 Li 0.18032 0.29742 0.76727 1.00000
  Li3 Li 0.68162 0.75867 0.28161 1.00000
  V1 V 0.76274 0.62786 0.79021 1.00000
  V2 V 0.21805 0.84499 0.60799 1.00000
  V3 V 0.75469 0.17151 0.38370 1.00000
  V4 V 0.23598 0.36680 0.21140 1.00000
  Fe1 Fe 0.26056 0.91044 0.07200 1.00000
  O1 O 0.65410 0.78635 0.98252 1.00000
  O2 O 0.79324 0.37955 0.88555 1.00000
  O3 O 0.17082 0.99890 0.80244 1.00000
  O4 O 0.56719 0.69583 0.61485 1.00000
  O5 O 0.82447 0.03382 0.60138 1.00000
  O6 O 0.08380 0.61371 0.67638 1.00000
  O7 O 0.91378 0.37088 0.31963 1.00000
  O8 O 0.30595 0.91474 0.34787 1.00000
  O9 O 0.42639 0.28958 0.40602 1.00000
  O10 O 0.84723 0.00925 0.20427 1.00000
  O11 O 0.21779 0.61150 0.12521 1.00000
  O12 O 0.34246 0.22547 0.01299 1.00000
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