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Mn2CdTeO6

Alexandria ALEX

Alex-ID: agm005276882 · 空间群: P1 (#1)

基础信息

化学式
Mn2CdTeO6
Alex-ID
agm005276882
元素数
4
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
263.63
ų
晶胞参数 a
6.4254
Å
晶胞参数 b
6.3826
Å
晶胞参数 c
6.4292
Å
α 角
90.05
°
β 角
90.43
°
γ 角
90.88
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2CdTeO6
Mn
4.00 · 20.0%
Cd
2.00 · 10.0%
Te
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0043
eV/atom
形成能
-1.7892
eV/atom
校正后总能量
-140.0913
eV
原始总能量
-124.9404
eV

电子结构

间接带隙
0.5157
eV
直接带隙
0.5427
eV
费米能级态密度
-0.1132
总磁矩
20.0000
μB

其他信息

原型 ID

ABC2D6_133_spg1

分解产物

Cd3TeO6 Mn3TeO6

计算时间

2023-05-08 11:51:48.421962

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: agm005276882).

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 agm005276882
data_agm005276882
_cell_length_a     6.42541
_cell_length_b     6.38264
_cell_length_c     6.42922
_cell_angle_alpha  90.05420
_cell_angle_beta   90.42839
_cell_angle_gamma  90.87882
_cell_volume       263.63067
_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 0.43917 0.25268 0.94833 1.00000
  Mn2 Mn 0.04482 0.56348 0.74899 1.00000
  Mn3 Mn 0.74682 0.05242 0.56368 1.00000
  Mn4 Mn 0.56176 0.74855 0.05382 1.00000
  Cd1 Cd 0.95532 0.43964 0.25063 1.00000
  Cd2 Cd 0.25342 0.95158 0.43515 1.00000
  Te1 Te 0.50528 0.50168 0.50671 1.00000
  Te2 Te 0.99625 0.00091 0.99396 1.00000
  O1 O 0.21222 0.57006 0.45668 1.00000
  O2 O 0.44432 0.20884 0.58280 1.00000
  O3 O 0.55095 0.43616 0.21193 1.00000
  O4 O 0.79558 0.42735 0.56799 1.00000
  O5 O 0.57834 0.79146 0.42833 1.00000
  O6 O 0.44751 0.56553 0.79889 1.00000
  O7 O 0.94773 0.07520 0.28560 1.00000
  O8 O 0.28988 0.95165 0.06693 1.00000
  O9 O 0.08865 0.29130 0.94346 1.00000
  O10 O 0.02832 0.91635 0.70336 1.00000
  O11 O 0.70398 0.04836 0.91974 1.00000
  O12 O 0.90968 0.70679 0.03303 1.00000
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