MnCu2Bi2(TeO2)2

Alexandria ALEX

Alex-ID: agm002298124 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

MnCu2Bi2(TeO2)2

Alex-ID

agm002298124

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

210.03

Å³

晶胞参数 a

3.8578

晶胞参数 b

3.8578

晶胞参数 c

14.3754

α 角

97.74

β 角

97.74

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

MnCu2Bi2(TeO2)2

4.00 · 36.4%

1.00 · 9.1%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.0785

eV/atom

形成能

-1.0493

eV/atom

校正后总能量

-62.9093

原始总能量

-58.4193

电子结构

间接带隙

0.0000

直接带隙

0.0256

费米能级态密度

6.6056

总磁矩

4.5365

μB

其他信息

原型 ID

AB2C2D2E4_3_spg12

分解产物

Mn3O4 Mn6Te5O16 CuTe Bi2TeO2 Cu

计算时间

2018-10-25 10:57:08

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: agm002298124).

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 agm002298124
data_agm002298124
_cell_length_a     3.85783
_cell_length_b     3.85783
_cell_length_c     14.37540
_cell_angle_alpha  97.74302
_cell_angle_beta   97.74250
_cell_angle_gamma  90.00425
_cell_volume       210.02711
_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
  O1 O 0.54694 0.04704 0.09484 1.00000
  O2 O 0.95296 0.45308 0.90516 1.00000
  O3 O 0.04704 0.54694 0.09484 1.00000
  O4 O 0.45306 0.95297 0.90516 1.00000
  Mn1 Mn 1.00000 0.00001 0.00000 1.00000
  Te1 Te 0.81272 0.81273 0.62507 1.00000
  Te2 Te 0.18728 0.18728 0.37493 1.00000
  Bi1 Bi 0.41495 0.41496 0.82942 1.00000
  Bi2 Bi 0.58505 0.58505 0.17058 1.00000
  Cu1 Cu 0.24999 0.75001 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000

获取直接链接