Li2VFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011229631 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li2VFe(P2O7)2

Alex-ID

agm011229631

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

270.69

Å³

晶胞参数 a

4.9016

晶胞参数 b

7.0338

晶胞参数 c

8.2782

α 角

90.37

β 角

89.75

γ 角

108.48

组成

元素组成（原子分数）

组成信息

化学式

Li2VFe(P2O7)2

2.00 · 9.1%

1.00 · 4.5%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.6487

eV/atom

校正后总能量

-170.7346

原始总能量

-156.4875

电子结构

间接带隙

1.7909

直接带隙

1.8199

费米能级态密度

0.0000

总磁矩

7.0000

μB

其他信息

原型 ID

ABC2D4E14_7_spg1

分解产物

Li2VFe(P2O7)2

计算时间

2025-01-02 16:52:35

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: agm011229631).

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 agm011229631
data_agm011229631
_cell_length_a     4.90156
_cell_length_b     7.03379
_cell_length_c     8.27824
_cell_angle_alpha  90.36872
_cell_angle_beta   89.74912
_cell_angle_gamma  108.47594
_cell_volume       270.68783
_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 0.17651 0.66711 0.14164 1.00000
  Li2 Li 0.82378 0.33218 0.64139 1.00000
  V1 V 0.21386 0.72860 0.50053 1.00000
  Fe1 Fe 0.78658 0.26795 0.99997 1.00000
  P1 P 0.39948 0.52416 0.82106 1.00000
  P2 P 0.21765 0.08498 0.21352 1.00000
  P3 P 0.77923 0.91507 0.71636 1.00000
  P4 P 0.60176 0.47480 0.31932 1.00000
  O1 O 0.04025 0.85175 0.67409 1.00000
  O2 O 0.14000 0.88401 0.30043 1.00000
  O3 O 0.18711 0.48312 0.96280 1.00000
  O4 O 0.24657 0.50887 0.65777 1.00000
  O5 O 0.40117 0.60376 0.32354 1.00000
  O6 O 0.59383 0.91975 0.56852 1.00000
  O7 O 0.59018 0.75687 0.84789 1.00000
  O8 O 0.40512 0.24539 0.34615 1.00000
  O9 O 0.40732 0.08655 0.06537 1.00000
  O10 O 0.60370 0.39871 0.82262 1.00000
  O11 O 0.75354 0.48935 0.15526 1.00000
  O12 O 0.81551 0.51471 0.46000 1.00000
  O13 O 0.86235 0.11755 0.80469 1.00000
  O14 O 0.95448 0.14475 0.17152 1.00000

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