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Ti2Ga4Mo

Alexandria ALEX

Alex-ID: agm003440271 · 空间群: I4/mmm (#139)

基础信息

化学式
Ti2Ga4Mo
Alex-ID
agm003440271
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
110.74
ų
晶胞参数 a
6.4106
Å
晶胞参数 b
6.4106
Å
晶胞参数 c
5.2734
Å
α 角
127.43
°
β 角
127.43
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2Ga4Mo
Ti
2.00 · 28.6%
Ga
4.00 · 57.1%
Mo
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.1571
eV/atom
形成能
-0.2388
eV/atom
校正后总能量
-40.4097
eV
原始总能量
-40.4097
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0112
eV
费米能级态密度
4.3310
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_1148_spg71

分解产物

Ti3Ga2Mo GaMo3 TiGa2

计算时间

2022-03-01 04:41:25.567811

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: agm003440271).

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 agm003440271
data_agm003440271
_cell_length_a     6.41061
_cell_length_b     6.41061
_cell_length_c     5.27343
_cell_angle_alpha  127.43289
_cell_angle_beta   127.43283
_cell_angle_gamma  89.99909
_cell_volume       110.73610
_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 0.75000 0.25000 0.50000 1.00000
  Ti2 Ti 0.25000 0.75001 0.50000 1.00000
  Ga1 Ga 0.70013 0.29992 0.00004 1.00000
  Ga2 Ga 0.29990 0.70011 0.00001 1.00000
  Ga3 Ga 0.29994 0.29994 0.00001 1.00000
  Ga4 Ga 0.70007 0.70008 0.00001 1.00000
  Mo1 Mo 0.99996 0.99996 0.99992 1.00000
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