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Li2MnV(SiO3)4

Alexandria ALEX

Alex-ID: agm011336760 · 空间群: C2 (#5)

基础信息

化学式
Li2MnV(SiO3)4
Alex-ID
agm011336760
元素数
5
位点数
20
空间群
C2 (#5)
晶系
monoclinic
体积
218.97
ų
晶胞参数 a
6.6554
Å
晶胞参数 b
6.6554
Å
晶胞参数 c
5.3356
Å
α 角
74.30
°
β 角
74.30
°
γ 角
84.46
°

组成

元素组成(原子分数)
组成信息
化学式
Li2MnV(SiO3)4
Li
2.00 · 10.0%
Mn
1.00 · 5.0%
V
1.00 · 5.0%
Si
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0416
eV/atom
形成能
-2.8817
eV/atom
校正后总能量
-160.9410
eV
原始总能量
-149.1507
eV

电子结构

间接带隙
0.5659
eV
直接带隙
0.5837
eV
费米能级态密度
-0.1582
总磁矩
6.0000
μB

其他信息

原型 ID

ABC2D4E12_48_spg5

分解产物

Li2MnSiO4 Mn2SiO4 MnV2O4 Li3VO4 SiO2

计算时间

2024-05-04 11:28:05.784006

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: agm011336760).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm011336760
data_agm011336760
_cell_length_a     6.65541
_cell_length_b     6.65541
_cell_length_c     5.33563
_cell_angle_alpha  74.30283
_cell_angle_beta   74.30283
_cell_angle_gamma  84.46111
_cell_volume       218.96975
_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 0.25041 0.74959 0.50000 1.00000
  Li2 Li 0.75315 0.24685 0.00000 1.00000
  Mn1 Mn 0.10084 0.89916 0.00000 1.00000
  V1 V 0.89848 0.10152 0.50000 1.00000
  Si1 Si 0.38905 0.21002 0.48859 1.00000
  Si2 Si 0.20900 0.38920 0.98590 1.00000
  Si3 Si 0.78998 0.61095 0.51141 1.00000
  Si4 Si 0.61080 0.79100 0.01410 1.00000
  O1 O 0.20192 0.03118 0.61301 1.00000
  O2 O 0.03259 0.20354 0.10466 1.00000
  O3 O 0.62449 0.11864 0.41039 1.00000
  O4 O 0.36507 0.34678 0.70789 1.00000
  O5 O 0.11565 0.62341 0.90606 1.00000
  O6 O 0.34345 0.36133 0.21018 1.00000
  O7 O 0.65322 0.63493 0.29211 1.00000
  O8 O 0.88136 0.37551 0.58961 1.00000
  O9 O 0.63867 0.65655 0.78982 1.00000
  O10 O 0.37659 0.88435 0.09394 1.00000
  O11 O 0.96882 0.79808 0.38699 1.00000
  O12 O 0.79646 0.96741 0.89534 1.00000
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