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LiVFeP2(O4F)2

Alexandria ALEX

Alex-ID: agm005289992 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
LiVFeP2(O4F)2
Alex-ID
agm005289992
元素数
6
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
213.87
ų
晶胞参数 a
5.5390
Å
晶胞参数 b
5.3172
Å
晶胞参数 c
8.2762
Å
α 角
111.66
°
β 角
103.51
°
γ 角
97.48
°

组成

元素组成（原子分数）
组成信息
化学式
LiVFeP2(O4F)2
Li
1.00 · 6.7%
V
1.00 · 6.7%
Fe
1.00 · 6.7%
P
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

能量与稳定性

凸包上方能量
0.8004
eV/atom
形成能
-1.8611
eV/atom
校正后总能量
-100.7380
eV
原始总能量
-90.7047
eV

电子结构

间接带隙
0.3256
eV
直接带隙
0.3623
eV
费米能级态密度
0.7317
总磁矩
5.9959
μB

其他信息

原型 ID

ABCD2E2F8_17_spg1

分解产物

LiV2(PO4)3 LiFeF4 FePO4

计算时间

2023-05-07 02:47:55.666063

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: agm005289992).

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 agm005289992
data_agm005289992
_cell_length_a     5.53898
_cell_length_b     5.31717
_cell_length_c     8.27616
_cell_angle_alpha  111.65615
_cell_angle_beta   103.50723
_cell_angle_gamma  97.47565
_cell_volume       213.87356
_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 0.44271 0.04851 0.28392 1.00000
  V1 V 0.76896 0.89531 0.80812 1.00000
  Fe1 Fe 0.12390 0.98894 0.54029 1.00000
  P1 P 0.31307 0.70677 0.78842 1.00000
  P2 P 0.84993 0.31141 0.23576 1.00000
  O1 O 0.36449 0.52422 0.05085 1.00000
  O2 O 0.70233 0.94524 0.59560 1.00000
  O3 O 0.18903 0.40336 0.67131 1.00000
  O4 O 0.82522 0.20095 0.01938 1.00000
  O5 O 0.12533 0.90193 0.77474 1.00000
  O6 O 0.95982 0.62489 0.32045 1.00000
  O7 O 0.47047 0.97767 0.49593 1.00000
  O8 O 0.33869 0.75127 0.01956 1.00000
  F1 F 0.11649 0.18026 0.28903 1.00000
  F2 F 0.76217 0.54665 0.79524 1.00000
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