导航

HEAS Data Platform · 材料科学计算数据库

TiMo

Alexandria ALEX

Alex-ID: agm007999845 · 空间群: Cm (#8)

基础信息

化学式
TiMo
Alex-ID
agm007999845
元素数
2
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
96.63
ų
晶胞参数 a
5.2508
Å
晶胞参数 b
5.2508
Å
晶胞参数 c
6.3864
Å
α 角
73.09
°
β 角
106.91
°
γ 角
144.81
°

组成

元素组成(原子分数)
组成信息
化学式
TiMo
Ti
3.00 · 50.0%
Mo
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0329
eV/atom
形成能
-0.1075
eV/atom
校正后总能量
-56.8233
eV
原始总能量
-56.8233
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0466
eV
费米能级态密度
7.7544
总磁矩
0.0001
μB

其他信息

原型 ID

AB_533_spg2

分解产物

Ti2Mo3 Ti3Mo2

计算时间

2025-04-15 22:28:43

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: agm007999845).

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 agm007999845
data_agm007999845
_cell_length_a     5.25079
_cell_length_b     5.25079
_cell_length_c     6.38637
_cell_angle_alpha  73.08607
_cell_angle_beta   106.91393
_cell_angle_gamma  144.81013
_cell_volume       96.62935
_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 0.95701 0.04299 0.93871 1.00000
  Ti2 Ti 0.64619 0.35381 0.77329 1.00000
  Ti3 Ti 0.64360 0.35640 0.28899 1.00000
  Mo1 Mo 0.31492 0.68508 0.61039 1.00000
  Mo2 Mo 0.96874 0.03126 0.44081 1.00000
  Mo3 Mo 0.30441 0.69559 0.11448 1.00000
获取直接链接