LiMnV3Se2(SO6)4

Alexandria ALEX

Alex-ID: agm010328656 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiMnV3Se2(SO6)4

Alex-ID

agm010328656

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

491.34

Å³

晶胞参数 a

8.5293

晶胞参数 b

8.5260

晶胞参数 c

9.0952

α 角

62.91

β 角

62.92

γ 角

61.05

组成

元素组成（原子分数）

组成信息

化学式

LiMnV3Se2(SO6)4

1.00 · 2.9%

3.00 · 8.6%

2.00 · 5.7%

4.00 · 11.4%

24.00 · 68.6%

能量与稳定性

凸包上方能量

0.0399

eV/atom

形成能

-1.9883

eV/atom

校正后总能量

-250.5185

原始总能量

-224.2828

电子结构

间接带隙

1.8464

直接带隙

1.8464

费米能级态密度

0.0000

总磁矩

11.0000

μB

其他信息

原型 ID

ABC2D3E4F24_0_spg1

分解产物

MnV3(SO4)6 MnSO4 Li2Mn(SO4)2 V2S2O11 SeO2 V2Se2O9

计算时间

2025-01-26 08:16:03

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: agm010328656).

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 agm010328656
data_agm010328656
_cell_length_a     8.52925
_cell_length_b     8.52599
_cell_length_c     9.09521
_cell_angle_alpha  62.91303
_cell_angle_beta   62.92423
_cell_angle_gamma  61.05387
_cell_volume       491.34131
_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 0.75595 0.41625 0.63899 1.00000
  Mn1 Mn 0.15467 0.14651 0.56320 1.00000
  V1 V 0.35101 0.34857 0.93619 1.00000
  V2 V 0.65069 0.65197 0.06281 1.00000
  V3 V 0.84728 0.84510 0.45160 1.00000
  Se1 Se 0.54145 0.25126 0.25107 1.00000
  Se2 Se 0.25224 0.95765 0.24322 1.00000
  S1 S 0.03315 0.48204 0.74716 1.00000
  S2 S 0.73896 0.04172 0.74797 1.00000
  S3 S 0.47154 0.73363 0.75557 1.00000
  S4 S 0.95929 0.54009 0.25581 1.00000
  O1 O 0.29952 0.11073 0.04398 1.00000
  O2 O 0.12126 0.48150 0.11130 1.00000
  O3 O 0.99548 0.34968 0.71434 1.00000
  O4 O 0.01968 0.66145 0.60168 1.00000
  O5 O 0.02745 0.98784 0.29336 1.00000
  O6 O 0.33526 0.30675 0.39807 1.00000
  O7 O 0.52714 0.27904 0.06012 1.00000
  O8 O 0.22403 0.40082 0.76302 1.00000
  O9 O 0.66817 0.02147 0.31322 1.00000
  O10 O 0.39822 0.73979 0.23059 1.00000
  O11 O 0.65996 0.38011 0.21406 1.00000
  O12 O 0.29292 0.99224 0.38458 1.00000
  O13 O 0.71370 0.00655 0.61533 1.00000
  O14 O 0.39251 0.59869 0.77916 1.00000
  O15 O 0.60817 0.23913 0.75329 1.00000
  O16 O 0.34640 0.92714 0.70832 1.00000
  O17 O 0.78286 0.63502 0.20779 1.00000
  O18 O 0.50764 0.68636 0.91771 1.00000
  O19 O 0.65863 0.69525 0.61485 1.00000
  O20 O 0.93139 0.03178 0.70357 1.00000
  O21 O 0.94168 0.37618 0.41371 1.00000
  O22 O 0.98438 0.67811 0.29336 1.00000
  O23 O 0.89442 0.52008 0.91116 1.00000
  O24 O 0.68629 0.90840 0.92025 1.00000

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