Li4Mn3Nb3(TeO8)2

Alexandria ALEX

Alex-ID: agm005259306 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Li4Mn3Nb3(TeO8)2

Alex-ID

agm005259306

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

358.58

Å³

晶胞参数 a

6.3425

晶胞参数 b

6.3425

晶胞参数 c

10.5502

α 角

89.62

β 角

89.62

γ 角

57.66

组成

元素组成（原子分数）

组成信息

化学式

Li4Mn3Nb3(TeO8)2

4.00 · 14.3%

3.00 · 10.7%

2.00 · 7.1%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0899

eV/atom

形成能

-2.3406

eV/atom

校正后总能量

-216.5244

原始总能量

-200.2452

电子结构

间接带隙

0.4616

直接带隙

0.5185

费米能级态密度

0.6614

总磁矩

16.0105

μB

其他信息

原型 ID

A2B3C3D4E16_0_spg8

分解产物

MnNb2O6 LiMnNbO4 Li2TeO3 Mn6Te5O16 Te

计算时间

2023-05-11 11:21:15.305558

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: agm005259306).

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 agm005259306
data_agm005259306
_cell_length_a     6.34248
_cell_length_b     6.34248
_cell_length_c     10.55017
_cell_angle_alpha  89.61590
_cell_angle_beta   89.61590
_cell_angle_gamma  57.66438
_cell_volume       358.57937
_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 0.66792 0.66792 0.09850 1.00000
  Li2 Li 0.99951 0.99951 0.00634 1.00000
  Li3 Li 0.99400 0.99400 0.51590 1.00000
  Li4 Li 0.34171 0.34171 0.59365 1.00000
  Mn1 Mn 0.83236 0.34078 0.78558 1.00000
  Mn2 Mn 0.34078 0.83236 0.78558 1.00000
  Mn3 Mn 0.16081 0.16081 0.29247 1.00000
  Nb1 Nb 0.82154 0.82154 0.76410 1.00000
  Nb2 Nb 0.64464 0.16364 0.27904 1.00000
  Nb3 Nb 0.16364 0.64464 0.27904 1.00000
  Te1 Te 0.64036 0.64036 0.50113 1.00000
  Te2 Te 0.32977 0.32977 0.98255 1.00000
  O1 O 0.81317 0.31969 0.41063 1.00000
  O2 O 0.52420 0.52420 0.63984 1.00000
  O3 O 0.68807 0.68807 0.89192 1.00000
  O4 O 0.98977 0.98977 0.69929 1.00000
  O5 O 0.99700 0.99700 0.18877 1.00000
  O6 O 0.31969 0.81317 0.41063 1.00000
  O7 O 0.98869 0.52629 0.66587 1.00000
  O8 O 0.52629 0.98869 0.66587 1.00000
  O9 O 0.17021 0.17021 0.90496 1.00000
  O10 O 0.86272 0.86272 0.39428 1.00000
  O11 O 0.51308 0.01250 0.18221 1.00000
  O12 O 0.01250 0.51308 0.18221 1.00000
  O13 O 0.33868 0.33868 0.40080 1.00000
  O14 O 0.65817 0.16776 0.89731 1.00000
  O15 O 0.49415 0.49415 0.17642 1.00000
  O16 O 0.16776 0.65817 0.89731 1.00000

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