LiMnV3(SO4)6

Alexandria ALEX

Alex-ID: agm010323947 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiMnV3(SO4)6

Alex-ID

agm010323947

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

475.76

Å³

晶胞参数 a

8.4503

晶胞参数 b

8.4710

晶胞参数 c

9.0264

α 角

62.29

β 角

62.53

γ 角

60.78

组成

元素组成（原子分数）

组成信息

化学式

LiMnV3(SO4)6

1.00 · 2.9%

3.00 · 8.6%

6.00 · 17.1%

24.00 · 68.6%

能量与稳定性

凸包上方能量

0.0054

eV/atom

形成能

-2.2074

eV/atom

校正后总能量

-259.4582

原始总能量

-231.8956

电子结构

间接带隙

1.8579

直接带隙

1.8579

费米能级态密度

0.0000

总磁矩

3.1097

μB

其他信息

原型 ID

ABC3D6E24_4_spg1

分解产物

Li2Mn(SO4)2 V2(SO4)3 MnSO4

计算时间

2024-12-03 12:17:26

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: agm010323947).

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 agm010323947
data_agm010323947
_cell_length_a     8.45031
_cell_length_b     8.47097
_cell_length_c     9.02639
_cell_angle_alpha  62.29200
_cell_angle_beta   62.53092
_cell_angle_gamma  60.78470
_cell_volume       475.75933
_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 0.75936 0.41671 0.64332 1.00000
  Mn1 Mn 0.16050 0.14441 0.55227 1.00000
  V1 V 0.35262 0.34452 0.94278 1.00000
  V2 V 0.64274 0.64998 0.06663 1.00000
  V3 V 0.85195 0.85278 0.44504 1.00000
  S1 S 0.54322 0.25214 0.24603 1.00000
  S2 S 0.25309 0.95693 0.24429 1.00000
  S3 S 0.03344 0.47778 0.75064 1.00000
  S4 S 0.74235 0.03871 0.74987 1.00000
  S5 S 0.47149 0.73463 0.75235 1.00000
  S6 S 0.95489 0.54425 0.25518 1.00000
  O1 O 0.29701 0.10419 0.07044 1.00000
  O2 O 0.11531 0.49058 0.10486 1.00000
  O3 O 0.99722 0.34542 0.71572 1.00000
  O4 O 0.02125 0.66023 0.60290 1.00000
  O5 O 0.05318 0.97830 0.28721 1.00000
  O6 O 0.35750 0.28898 0.38013 1.00000
  O7 O 0.52409 0.28049 0.07662 1.00000
  O8 O 0.22608 0.39322 0.76909 1.00000
  O9 O 0.67117 0.05133 0.30105 1.00000
  O10 O 0.38404 0.76563 0.22343 1.00000
  O11 O 0.63360 0.38208 0.21374 1.00000
  O12 O 0.28196 0.98034 0.37940 1.00000
  O13 O 0.71655 0.01155 0.61180 1.00000
  O14 O 0.39798 0.59450 0.77446 1.00000
  O15 O 0.61212 0.23706 0.75888 1.00000
  O16 O 0.34242 0.92893 0.70620 1.00000
  O17 O 0.77178 0.63425 0.21642 1.00000
  O18 O 0.50449 0.68579 0.91757 1.00000
  O19 O 0.66079 0.70174 0.60892 1.00000
  O20 O 0.93753 0.02221 0.70928 1.00000
  O21 O 0.94496 0.37591 0.41498 1.00000
  O22 O 0.98130 0.68520 0.28867 1.00000
  O23 O 0.89223 0.51476 0.91700 1.00000
  O24 O 0.68320 0.90335 0.92326 1.00000

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