LiVCr(P2O7)2

Alexandria ALEX

Alex-ID: agm005223985 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiVCr(P2O7)2

Alex-ID

agm005223985

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

263.54

Å³

晶胞参数 a

4.8843

晶胞参数 b

8.0989

晶胞参数 c

6.9832

α 角

89.95

β 角

107.44

γ 角

89.52

组成

元素组成（原子分数）

组成信息

化学式

LiVCr(P2O7)2

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0068

eV/atom

形成能

-2.6423

eV/atom

校正后总能量

-167.1981

原始总能量

-153.6710

电子结构

间接带隙

1.5384

直接带隙

1.6390

费米能级态密度

-0.0001

总磁矩

3.9810

μB

其他信息

原型 ID

ABCD4E14_1_spg1

分解产物

LiCrP2O7 VP2O7

计算时间

2022-12-12 20:18:11.017262

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: agm005223985).

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 agm005223985
data_agm005223985
_cell_length_a     4.88433
_cell_length_b     8.09894
_cell_length_c     6.98325
_cell_angle_alpha  89.94673
_cell_angle_beta   107.43747
_cell_angle_gamma  89.51561
_cell_volume       263.53655
_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 0.16632 0.86857 0.67780 1.00000
  V1 V 0.20660 0.49552 0.72546 1.00000
  Cr1 Cr 0.78348 0.00478 0.27170 1.00000
  P1 P 0.39218 0.18431 0.51441 1.00000
  P2 P 0.23413 0.77868 0.09487 1.00000
  P3 P 0.77498 0.27847 0.90858 1.00000
  P4 P 0.60307 0.68037 0.48274 1.00000
  O1 O 0.04290 0.33210 0.85004 1.00000
  O2 O 0.14403 0.68480 0.89343 1.00000
  O3 O 0.16179 0.05198 0.49102 1.00000
  O4 O 0.26491 0.35894 0.51777 1.00000
  O5 O 0.38872 0.67934 0.60722 1.00000
  O6 O 0.58191 0.43100 0.90363 1.00000
  O7 O 0.60355 0.14925 0.74008 1.00000
  O8 O 0.42736 0.64498 0.25341 1.00000
  O9 O 0.42098 0.92468 0.07471 1.00000
  O10 O 0.56608 0.17669 0.36935 1.00000
  O11 O 0.74236 0.85068 0.49329 1.00000
  O12 O 0.82440 0.54150 0.54222 1.00000
  O13 O 0.86754 0.18178 0.10082 1.00000
  O14 O 0.97862 0.82424 0.16423 1.00000

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