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TiMnCr

Alexandria ALEX

Alex-ID: agm005691093 · 空间群: Imma (#74)

基础信息

化学式
TiMnCr
Alex-ID
agm005691093
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
78.28
ų
晶胞参数 a
4.7912
Å
晶胞参数 b
4.7912
Å
晶胞参数 c
4.7912
Å
α 角
90.79
°
β 角
120.16
°
γ 角
118.93
°

组成

元素组成(原子分数)
组成信息
化学式
TiMnCr
Ti
2.00 · 33.3%
Mn
2.00 · 33.3%
Cr
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0026
eV/atom
形成能
-0.2005
eV/atom
校正后总能量
-54.5786
eV
原始总能量
-54.5786
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
5.4822
总磁矩
0.5606
μB

其他信息

原型 ID

ABC_63_spg74

分解产物

Ti2MnCr3 TiMn2

计算时间

2023-06-18 12:59:12.977653

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: agm005691093).

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 agm005691093
data_agm005691093
_cell_length_a     4.79115
_cell_length_b     4.79115
_cell_length_c     4.79115
_cell_angle_alpha  90.79160
_cell_angle_beta   120.15778
_cell_angle_gamma  118.93398
_cell_volume       78.28346
_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 0.25000 0.12333 0.87333 1.00000
  Ti2 Ti 0.75000 0.87667 0.12667 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
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