导航

HEAS Data Platform · 材料科学计算数据库

TiMn2F

Alexandria ALEX

Alex-ID: agm002828014 · 空间群: I-42d (#122)

基础信息

化学式
TiMn2F
Alex-ID
agm002828014
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
133.76
ų
晶胞参数 a
7.2211
Å
晶胞参数 b
7.2211
Å
晶胞参数 c
5.7142
Å
α 角
50.81
°
β 角
50.81
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TiMn2F
F
2.00 · 25.0%
Mn
4.00 · 50.0%
Ti
2.00 · 25.0%

能量与稳定性

凸包上方能量
1.0428
eV/atom
形成能
-0.3205
eV/atom
校正后总能量
-57.8736
eV
原始总能量
-51.1502
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.1978
总磁矩
14.0281
μB

其他信息

原型 ID

ABC2_185_spg122

分解产物

TiF3 TiMn2 Mn

计算时间

2017-01-03 13:26:23

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: agm002828014).

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 agm002828014
data_agm002828014
_cell_length_a     7.22114
_cell_length_b     7.22114
_cell_length_c     5.71424
_cell_angle_alpha  50.81291
_cell_angle_beta   50.81291
_cell_angle_gamma  90.00000
_cell_volume       133.76059
_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
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
  Mn1 Mn 0.55260 0.12500 0.25000 1.00000
  Mn2 Mn 0.19740 0.62500 0.25000 1.00000
  Mn3 Mn 0.37500 0.44740 0.75000 1.00000
  Mn4 Mn 0.87500 0.80260 0.75000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.75000 0.25000 0.50000 1.00000
获取直接链接