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Mn2Te4I

Alexandria ALEX

Alex-ID: agm096139635 · 空间群: P1 (#1)

基础信息

化学式
Mn2Te4I
Alex-ID
agm096139635
元素数
3
位点数
7
空间群
P1 (#1)
晶系
triclinic
体积
232.44
ų
晶胞参数 a
4.0076
Å
晶胞参数 b
5.4836
Å
晶胞参数 c
10.6681
Å
α 角
93.70
°
β 角
95.19
°
γ 角
93.57
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2Te4I
Mn
2.00 · 28.6%
Te
4.00 · 57.1%
I
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.1269
eV/atom
形成能
-0.1056
eV/atom
校正后总能量
-33.1950
eV
原始总能量
-33.1950
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
2.7477
总磁矩
7.5045
μB

其他信息

原型 ID

AB2C4_6188_spg160

分解产物

MnTe2 Te MnI2

计算时间

2025-04-10 22:17:57

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: agm096139635).

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 agm096139635
data_agm096139635
_cell_length_a     4.00762
_cell_length_b     5.48357
_cell_length_c     10.66810
_cell_angle_alpha  93.70415
_cell_angle_beta   95.19400
_cell_angle_gamma  93.57418
_cell_volume       232.44304
_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 0.24073 0.04646 0.17925 1.00000
  Mn2 Mn 0.80650 0.58166 0.43619 1.00000
  Te1 Te 0.53004 0.39245 0.63346 1.00000
  Te2 Te 0.78723 0.07160 0.36109 1.00000
  Te3 Te 0.18018 0.82803 0.63336 1.00000
  Te4 Te 0.26072 0.55719 0.25631 1.00000
  I1 I 0.69459 0.02261 0.00033 1.00000
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