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MnTe

Alexandria ALEX

Alex-ID: agm005498957 · 空间群: P2_1/m (#11)

基础信息

化学式
MnTe
Alex-ID
agm005498957
元素数
2
位点数
8
空间群
P2_1/m (#11)
晶系
monoclinic
体积
192.93
ų
晶胞参数 a
4.0958
Å
晶胞参数 b
6.9982
Å
晶胞参数 c
7.0755
Å
α 角
72.05
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MnTe
Mn
4.00 · 50.0%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1491
eV/atom
形成能
-0.0139
eV/atom
校正后总能量
-49.3564
eV
原始总能量
-49.3564
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
5.1049
总磁矩
14.0435
μB

其他信息

原型 ID

AB_2035_spg11

分解产物

MnTe2 Mn

计算时间

2023-03-19 02:30:08.996260

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: agm005498957).

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 agm005498957
data_agm005498957
_cell_length_a     4.09583
_cell_length_b     6.99817
_cell_length_c     7.07554
_cell_angle_alpha  72.04605
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.93251
_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 0.75000 0.71194 0.50652 1.00000
  Mn2 Mn 0.75000 0.87327 0.10300 1.00000
  Mn3 Mn 0.25000 0.12673 0.89700 1.00000
  Mn4 Mn 0.25000 0.28806 0.49348 1.00000
  Te1 Te 0.25000 0.51897 0.74722 1.00000
  Te2 Te 0.75000 0.01157 0.71742 1.00000
  Te3 Te 0.75000 0.48103 0.25278 1.00000
  Te4 Te 0.25000 0.98843 0.28258 1.00000
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