Li2VFeP2(HO5)2

Alexandria ALEX

Alex-ID: agm005253124 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li2VFeP2(HO5)2

Alex-ID

agm005253124

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

366.42

Å³

晶胞参数 a

6.9607

晶胞参数 b

7.4035

晶胞参数 c

7.9939

α 角

90.98

β 角

92.66

γ 角

116.97

组成

元素组成（原子分数）

组成信息

化学式

Li2VFeP2(HO5)2

4.00 · 11.1%

2.00 · 5.6%

4.00 · 11.1%

20.00 · 55.6%

能量与稳定性

凸包上方能量

0.0020

eV/atom

形成能

-2.4063

eV/atom

校正后总能量

-263.2075

原始总能量

-240.3317

电子结构

间接带隙

1.7285

直接带隙

1.7296

费米能级态密度

0.0000

总磁矩

14.0000

μB

其他信息

原型 ID

ABC2D2E2F10_11_spg2

分解产物

Li2VFeP2(HO5)2

计算时间

2022-12-13 05:28:26.193738

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: agm005253124).

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 agm005253124
data_agm005253124
_cell_length_a     6.96068
_cell_length_b     7.40354
_cell_length_c     7.99385
_cell_angle_alpha  90.98114
_cell_angle_beta   92.66466
_cell_angle_gamma  116.96725
_cell_volume       366.42437
_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 0.56928 0.82626 0.17507 1.00000
  Li2 Li 0.06928 0.82627 0.67508 1.00000
  Li3 Li 0.43073 0.17374 0.82492 1.00000
  Li4 Li 0.93072 0.17373 0.32492 1.00000
  V1 V 0.50000 1.00000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  P1 P 0.51901 0.23132 0.15734 1.00000
  P2 P 0.01901 0.23132 0.65734 1.00000
  P3 P 0.48099 0.76869 0.84266 1.00000
  P4 P 0.98099 0.76868 0.34266 1.00000
  H1 H 0.21144 0.34204 0.14948 1.00000
  H2 H 0.71144 0.34204 0.64946 1.00000
  H3 H 0.78856 0.65795 0.85053 1.00000
  H4 H 0.28856 0.65796 0.35053 1.00000
  O1 O 0.44128 0.72150 0.39538 1.00000
  O2 O 0.94129 0.72151 0.89538 1.00000
  O3 O 0.55871 0.27850 0.60462 1.00000
  O4 O 0.05872 0.27849 0.10462 1.00000
  O5 O 0.46571 0.37868 0.26159 1.00000
  O6 O 0.96571 0.37868 0.76159 1.00000
  O7 O 0.53429 0.62132 0.73841 1.00000
  O8 O 0.03429 0.62132 0.23841 1.00000
  O9 O 0.32288 0.66062 0.98004 1.00000
  O10 O 0.82288 0.66062 0.48003 1.00000
  O11 O 0.67712 0.33939 0.01996 1.00000
  O12 O 0.17711 0.33938 0.51996 1.00000
  O13 O 0.31283 0.07316 0.05772 1.00000
  O14 O 0.81283 0.07315 0.55772 1.00000
  O15 O 0.68718 0.92685 0.94228 1.00000
  O16 O 0.18717 0.92685 0.44229 1.00000
  O17 O 0.61150 0.11648 0.27266 1.00000
  O18 O 0.11150 0.11648 0.77266 1.00000
  O19 O 0.38849 0.88351 0.72734 1.00000
  O20 O 0.88849 0.88352 0.22733 1.00000

获取直接链接