Li2VFeP2(O4F)2

Alexandria ALEX

Alex-ID: agm010300512 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li2VFeP2(O4F)2

Alex-ID

agm010300512

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

182.06

Å³

晶胞参数 a

5.2111

晶胞参数 b

5.3778

晶胞参数 c

7.4190

α 角

106.71

β 角

108.94

γ 角

97.98

组成

元素组成（原子分数）

组成信息

化学式

Li2VFeP2(O4F)2

2.00 · 12.5%

1.00 · 6.3%

2.00 · 12.5%

8.00 · 50.0%

2.00 · 12.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.7239

eV/atom

校正后总能量

-118.3181

原始总能量

-108.2848

电子结构

间接带隙

1.5572

直接带隙

1.5713

费米能级态密度

0.0000

总磁矩

7.0000

μB

其他信息

原型 ID

ABC2D2E2F8_1_spg2

分解产物

Li2VFeP2(O4F)2

计算时间

2025-03-29 09:23:13

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: agm010300512).

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 agm010300512
data_agm010300512
_cell_length_a     5.21105
_cell_length_b     5.37778
_cell_length_c     7.41895
_cell_angle_alpha  106.71026
_cell_angle_beta   108.93725
_cell_angle_gamma  97.98061
_cell_volume       182.06081
_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 0.73191 0.38586 0.81212 1.00000
  Li2 Li 0.26809 0.61414 0.18788 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  P1 P 0.32205 0.64251 0.76523 1.00000
  P2 P 0.67795 0.35749 0.23477 1.00000
  O1 O 0.63135 0.75844 0.91988 1.00000
  O2 O 0.36865 0.24156 0.08012 1.00000
  O3 O 0.25163 0.78664 0.61179 1.00000
  O4 O 0.74837 0.21336 0.38821 1.00000
  O5 O 0.30916 0.34351 0.65969 1.00000
  O6 O 0.69084 0.65649 0.34031 1.00000
  O7 O 0.87780 0.33646 0.11450 1.00000
  O8 O 0.12220 0.66354 0.88550 1.00000
  F1 F 0.13209 0.93014 0.26194 1.00000
  F2 F 0.86791 0.06986 0.73806 1.00000

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