Mn3V3(TeO8)2

Alexandria ALEX

Alex-ID: agm005268665 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Mn3V3(TeO8)2

Alex-ID

agm005268665

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

331.68

Å³

晶胞参数 a

5.9839

晶胞参数 b

5.8901

晶胞参数 c

10.6292

α 角

89.26

β 角

89.47

γ 角

62.31

组成

元素组成（原子分数）

组成信息

化学式

Mn3V3(TeO8)2

3.00 · 12.5%

2.00 · 8.3%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1152

eV/atom

形成能

-1.9344

eV/atom

校正后总能量

-186.9052

原始总能量

-165.5800

电子结构

间接带隙

1.0847

直接带隙

1.1219

费米能级态密度

-0.0150

总磁矩

11.9420

μB

其他信息

原型 ID

A2B3C3D16_1_spg8

分解产物

Mn2TeO6 MnV2O6 TeO2

计算时间

2023-05-09 23:18:18.208615

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: agm005268665).

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 agm005268665
data_agm005268665
_cell_length_a     5.98389
_cell_length_b     5.89011
_cell_length_c     10.62918
_cell_angle_alpha  89.26291
_cell_angle_beta   89.46703
_cell_angle_gamma  62.30509
_cell_volume       331.68394
_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
  Mn1 Mn 0.80465 0.34954 0.20248 1.00000
  Mn2 Mn 0.67753 0.15321 0.71595 1.00000
  Mn3 Mn 0.18000 0.15899 0.71223 1.00000
  V1 V 0.87515 0.79700 0.19497 1.00000
  V2 V 0.34362 0.86152 0.23601 1.00000
  V3 V 0.18994 0.64077 0.74094 1.00000
  Te1 Te 0.66445 0.66349 0.52354 1.00000
  Te2 Te 0.37298 0.27016 0.99312 1.00000
  O1 O 0.84322 0.80736 0.61104 1.00000
  O2 O 0.48026 0.99628 0.32420 1.00000
  O3 O 0.64721 0.69013 0.12007 1.00000
  O4 O 0.98737 0.01051 0.28529 1.00000
  O5 O 0.00553 0.98894 0.79319 1.00000
  O6 O 0.34189 0.83031 0.61526 1.00000
  O7 O 0.95437 0.53033 0.29768 1.00000
  O8 O 0.45211 0.56580 0.30657 1.00000
  O9 O 0.12228 0.69159 0.09782 1.00000
  O10 O 0.82139 0.33806 0.61216 1.00000
  O11 O 0.44902 0.54571 0.83041 1.00000
  O12 O 0.04795 0.47643 0.82190 1.00000
  O13 O 0.35015 0.33338 0.63412 1.00000
  O14 O 0.67292 0.14713 0.10447 1.00000
  O15 O 0.51214 0.03440 0.85098 1.00000
  O16 O 0.20405 0.11896 0.09133 1.00000

获取直接链接