Li3V3CrO8

Alexandria ALEX

Alex-ID: agm005231704 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li3V3CrO8

Alex-ID

agm005231704

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

302.47

Å³

晶胞参数 a

5.2239

晶胞参数 b

5.9808

晶胞参数 c

10.7312

α 角

73.60

β 角

75.78

γ 角

72.85

组成

元素组成（原子分数）

组成信息

化学式

Li3V3CrO8

6.00 · 20.0%

2.00 · 6.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0376

eV/atom

形成能

-2.4263

eV/atom

校正后总能量

-237.5604

原始总能量

-212.2058

电子结构

间接带隙

0.9363

直接带隙

0.9513

费米能级态密度

-0.0804

总磁矩

16.0000

μB

其他信息

原型 ID

AB3C3D8_6_spg1

分解产物

LiCrO2 LiVO2 Li3VO4 V2O3

计算时间

2023-05-14 04:24:30.889930

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: agm005231704).

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 agm005231704
data_agm005231704
_cell_length_a     5.22387
_cell_length_b     5.98078
_cell_length_c     10.73115
_cell_angle_alpha  73.59681
_cell_angle_beta   75.78064
_cell_angle_gamma  72.85495
_cell_volume       302.47217
_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 0.00735 0.37715 0.74216 1.00000
  Li2 Li 0.00265 0.11218 0.25407 1.00000
  Li3 Li 0.99478 0.50439 0.00419 1.00000
  Li4 Li 0.99381 0.87961 0.75679 1.00000
  Li5 Li 0.00610 0.26926 0.49952 1.00000
  Li6 Li 0.00095 0.63841 0.24944 1.00000
  V1 V 0.49313 0.18559 0.87673 1.00000
  V2 V 0.50130 0.55941 0.62327 1.00000
  V3 V 0.49565 0.92914 0.38104 1.00000
  V4 V 0.51084 0.31111 0.11958 1.00000
  V5 V 0.47801 0.69533 0.87701 1.00000
  V6 V 0.52657 0.05393 0.62015 1.00000
  Cr1 Cr 0.49540 0.43818 0.37243 1.00000
  Cr2 Cr 0.49997 0.81272 0.12525 1.00000
  O1 O 0.28441 0.77896 0.30777 1.00000
  O2 O 0.28386 0.15454 0.06840 1.00000
  O3 O 0.26254 0.52650 0.81320 1.00000
  O4 O 0.28490 0.90748 0.55146 1.00000
  O5 O 0.28160 0.27248 0.30644 1.00000
  O6 O 0.27704 0.63676 0.07170 1.00000
  O7 O 0.28010 0.03454 0.79977 1.00000
  O8 O 0.29321 0.38945 0.55947 1.00000
  O9 O 0.71824 0.59664 0.43114 1.00000
  O10 O 0.70914 0.97313 0.20040 1.00000
  O11 O 0.71279 0.35189 0.94942 1.00000
  O12 O 0.71791 0.71488 0.69433 1.00000
  O13 O 0.72044 0.10420 0.42957 1.00000
  O14 O 0.72289 0.47247 0.18607 1.00000
  O15 O 0.70732 0.84535 0.93856 1.00000
  O16 O 0.73711 0.22430 0.69069 1.00000

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