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Ti5Mo3

Alexandria ALEX

Alex-ID: agm010189092 · 空间群: I4/mmm (#139)

基础信息

化学式
Ti5Mo3
Alex-ID
agm010189092
元素数
2
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
129.27
ų
晶胞参数 a
7.1555
Å
晶胞参数 b
7.1555
Å
晶胞参数 c
7.1555
Å
α 角
143.43
°
β 角
143.43
°
γ 角
52.68
°

组成

元素组成(原子分数)
组成信息
化学式
Ti5Mo3
Ti
5.00 · 62.5%
Mo
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0685
eV/atom
形成能
-0.0438
eV/atom
校正后总能量
-72.3182
eV
原始总能量
-72.3182
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0077
eV
费米能级态密度
14.0525
总磁矩
0.0023
μB

其他信息

原型 ID

A3B5_46_spg5

分解产物

Ti3Mo2 Ti

计算时间

2024-10-22 21:24:10.637176

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: agm010189092).

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 agm010189092
data_agm010189092
_cell_length_a     7.15550
_cell_length_b     7.15550
_cell_length_c     7.15550
_cell_angle_alpha  143.43124
_cell_angle_beta   143.43124
_cell_angle_gamma  52.67864
_cell_volume       129.27045
_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 0.37036 0.87036 0.50000 1.00000
  Ti2 Ti 0.62964 0.12964 0.50000 1.00000
  Ti3 Ti 0.87036 0.37036 0.50000 1.00000
  Ti4 Ti 0.50000 0.50000 0.00000 1.00000
  Ti5 Ti 0.12964 0.62964 0.50000 1.00000
  Mo1 Mo 0.74333 0.74333 0.00000 1.00000
  Mo2 Mo 0.00000 0.00000 0.00000 1.00000
  Mo3 Mo 0.25667 0.25667 0.00000 1.00000
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