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Ti2Mn(InS3)2

Alexandria ALEX

Alex-ID: agm004580430 · 空间群: C2/m (#12)

基础信息

化学式
Ti2Mn(InS3)2
Alex-ID
agm004580430
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
237.38
ų
晶胞参数 a
6.1569
Å
晶胞参数 b
6.1569
Å
晶胞参数 c
7.5370
Å
α 角
97.67
°
β 角
97.67
°
γ 角
120.40
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2Mn(InS3)2
Ti
2.00 · 18.2%
Mn
1.00 · 9.1%
In
2.00 · 18.2%
S
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0762
eV/atom
形成能
-1.2368
eV/atom
校正后总能量
-68.8683
eV
原始总能量
-64.8875
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1052
eV
费米能级态密度
2.4569
总磁矩
4.8499
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Ti2MnS4 InS

计算时间

2022-06-25 02:31:16.633154

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: agm004580430).

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 agm004580430
data_agm004580430
_cell_length_a     6.15692
_cell_length_b     6.15692
_cell_length_c     7.53703
_cell_angle_alpha  97.66963
_cell_angle_beta   97.66963
_cell_angle_gamma  120.40066
_cell_volume       237.37603
_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
  Ti1 Ti 0.33273 0.66727 0.50000 1.00000
  Ti2 Ti 0.66727 0.33273 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  In1 In 0.83524 0.16476 0.00000 1.00000
  In2 In 0.16476 0.83524 0.00000 1.00000
  S1 S 0.72527 0.72527 0.68948 1.00000
  S2 S 0.06186 0.40490 0.69315 1.00000
  S3 S 0.27473 0.27473 0.31052 1.00000
  S4 S 0.40490 0.06186 0.69315 1.00000
  S5 S 0.93814 0.59510 0.30685 1.00000
  S6 S 0.59510 0.93814 0.30685 1.00000
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