LiVCr(P2O7)2

Alexandria ALEX

Alex-ID: agm005259381 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiVCr(P2O7)2

Alex-ID

agm005259381

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

526.86

Å³

晶胞参数 a

7.2319

晶胞参数 b

8.0947

晶胞参数 c

9.6475

α 角

89.95

β 角

68.89

γ 角

89.93

组成

元素组成（原子分数）

组成信息

化学式

LiVCr(P2O7)2

2.00 · 4.8%

8.00 · 19.0%

28.00 · 66.7%

能量与稳定性

凸包上方能量

0.0081

eV/atom

形成能

-2.6410

eV/atom

校正后总能量

-334.3427

原始总能量

-307.2886

电子结构

间接带隙

1.3412

直接带隙

1.3486

费米能级态密度

-0.0012

总磁矩

7.9959

μB

其他信息

原型 ID

ABCD4E14_4_spg1

分解产物

LiCrP2O7 VP2O7

计算时间

2023-03-27 07:45:23.850201

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: agm005259381).

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 agm005259381
data_agm005259381
_cell_length_a     7.23194
_cell_length_b     8.09471
_cell_length_c     9.64752
_cell_angle_alpha  89.95164
_cell_angle_beta   68.88791
_cell_angle_gamma  89.92775
_cell_volume       526.86071
_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 0.07246 0.86698 0.24976 1.00000
  Li2 Li 0.92188 0.36387 0.75119 1.00000
  V1 V 0.03123 0.49532 0.24267 1.00000
  V2 V 0.53077 0.50840 0.74244 1.00000
  Cr1 Cr 0.46969 0.00749 0.25657 1.00000
  Cr2 Cr 0.97010 0.99650 0.75749 1.00000
  P1 P 0.83616 0.77865 0.06725 1.00000
  P2 P 0.45228 0.68050 0.06395 1.00000
  P3 P 0.03856 0.18283 0.44144 1.00000
  P4 P 0.34501 0.78020 0.56546 1.00000
  P5 P 0.65534 0.27963 0.43405 1.00000
  P6 P 0.96321 0.68429 0.56030 1.00000
  P7 P 0.54762 0.17925 0.93850 1.00000
  P8 P 0.16529 0.27968 0.93039 1.00000
  O1 O 0.65926 0.64688 0.08440 1.00000
  O2 O 0.75231 0.93111 0.16269 1.00000
  O3 O 0.50911 0.18283 0.10341 1.00000
  O4 O 0.37690 0.85155 0.12687 1.00000
  O5 O 0.31296 0.54388 0.15036 1.00000
  O6 O 0.06422 0.32892 0.09485 1.00000
  O7 O 0.97467 0.68419 0.13016 1.00000
  O8 O 0.50952 0.18547 0.38693 1.00000
  O9 O 0.44307 0.82519 0.40274 1.00000
  O10 O 0.16928 0.04697 0.34589 1.00000
  O11 O 0.10219 0.35657 0.37739 1.00000
  O12 O 0.99250 0.67505 0.39327 1.00000
  O13 O 0.75716 0.42770 0.33436 1.00000
  O14 O 0.82542 0.14687 0.42865 1.00000
  O15 O 0.17120 0.64343 0.57693 1.00000
  O16 O 0.25133 0.92523 0.66658 1.00000
  O17 O 0.01379 0.18292 0.60515 1.00000
  O18 O 0.89760 0.85665 0.61681 1.00000
  O19 O 0.82724 0.54628 0.65252 1.00000
  O20 O 0.56242 0.33997 0.59606 1.00000
  O21 O 0.48726 0.67900 0.61839 1.00000
  O22 O 0.01772 0.19425 0.87560 1.00000
  O23 O 0.94184 0.81426 0.90359 1.00000
  O24 O 0.68066 0.04342 0.84914 1.00000
  O25 O 0.61987 0.35113 0.86608 1.00000
  O26 O 0.49176 0.66891 0.89605 1.00000
  O27 O 0.25438 0.43371 0.83530 1.00000
  O28 O 0.33504 0.14873 0.91850 1.00000

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