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TiMnRe

Alexandria ALEX

Alex-ID: agm005695895 · 空间群: Imma (#74)

基础信息

化学式
TiMnRe
Alex-ID
agm005695895
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
88.18
ų
晶胞参数 a
4.9852
Å
晶胞参数 b
4.9852
Å
晶胞参数 c
4.9852
Å
α 角
90.80
°
β 角
118.76
°
γ 角
120.33
°

组成

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

能量与稳定性

凸包上方能量
0.0961
eV/atom
形成能
-0.2313
eV/atom
校正后总能量
-60.4131
eV
原始总能量
-60.4131
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
5.6454
总磁矩
2.3156
μB

其他信息

原型 ID

ABC_63_spg74

分解产物

Ti2Re3 TiMn2 Mn2Re

计算时间

2023-06-18 13:18:47.405664

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: agm005695895).

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 agm005695895
data_agm005695895
_cell_length_a     4.98516
_cell_length_b     4.98516
_cell_length_c     4.98516
_cell_angle_alpha  90.79702
_cell_angle_beta   118.76142
_cell_angle_gamma  120.32645
_cell_volume       88.17823
_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 0.12581 0.87581 1.00000
  Ti2 Ti 0.75000 0.87419 0.12419 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.00000 0.50000 0.00000 1.00000
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