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Ta4Ti4Mo3

Alexandria ALEX

Alex-ID: agm005703003 · 空间群: C2/m (#12)

基础信息

化学式
Ta4Ti4Mo3
Alex-ID
agm005703003
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
187.61
ų
晶胞参数 a
2.8701
Å
晶胞参数 b
4.5311
Å
晶胞参数 c
17.6771
Å
α 角
97.35
°
β 角
55.70
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Ta4Ti4Mo3
Ta
4.00 · 36.4%
Ti
4.00 · 36.4%
Mo
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0505
eV/atom
形成能
-0.0681
eV/atom
校正后总能量
-112.2321
eV
原始总能量
-112.2321
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0115
eV
费米能级态密度
11.0750
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_25_spg71

分解产物

Ta(TiMo)2 Ta5Mo3 Ti

计算时间

2023-07-02 02:07:22.454241

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: agm005703003).

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 agm005703003
data_agm005703003
_cell_length_a     2.87010
_cell_length_b     4.53108
_cell_length_c     17.67715
_cell_angle_alpha  97.34684
_cell_angle_beta   55.69725
_cell_angle_gamma  89.98272
_cell_volume       187.60623
_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
  Ta1 Ta 0.38320 0.54581 0.09186 1.00000
  Ta2 Ta 0.61670 0.45422 0.90817 1.00000
  Ta3 Ta 0.54026 0.81882 0.63745 1.00000
  Ta4 Ta 0.45976 0.18120 0.36253 1.00000
  Ti1 Ti 0.66039 0.09091 0.18254 1.00000
  Ti2 Ti 0.29017 0.27502 0.55001 1.00000
  Ti3 Ti 0.70986 0.72500 0.44996 1.00000
  Ti4 Ti 0.33957 0.90912 0.81747 1.00000
  Mo1 Mo 0.05489 0.63542 0.27114 1.00000
  Mo2 Mo 0.94512 0.36460 0.72885 1.00000
  Mo3 Mo 0.99993 0.00002 0.00002 1.00000
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