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Ti4AlOs

Alexandria ALEX

Alex-ID: agm005750469 · 空间群: C2/m (#12)

基础信息

化学式
Ti4AlOs
Alex-ID
agm005750469
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
96.03
ų
晶胞参数 a
3.1325
Å
晶胞参数 b
5.4027
Å
晶胞参数 c
6.9566
Å
α 角
112.74
°
β 角
76.99
°
γ 角
73.15
°

组成

元素组成(原子分数)
组成信息
化学式
Ti4AlOs
Ti
4.00 · 66.7%
Al
1.00 · 16.7%
Os
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0385
eV/atom
形成能
-0.3849
eV/atom
校正后总能量
-48.8645
eV
原始总能量
-48.8645
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
3.6019
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1592_spg12

分解产物

TiAl Ti3Os2 Ti3Al

计算时间

2023-07-27 03:30:33.466070

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: agm005750469).

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 agm005750469
data_agm005750469
_cell_length_a     3.13253
_cell_length_b     5.40275
_cell_length_c     6.95660
_cell_angle_alpha  112.74491
_cell_angle_beta   76.98843
_cell_angle_gamma  73.14795
_cell_volume       96.03260
_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 0.84352 0.49331 0.81965 1.00000
  Ti2 Ti 0.31827 0.02193 0.34152 1.00000
  Ti3 Ti 0.15648 0.50669 0.18035 1.00000
  Ti4 Ti 0.68173 0.97807 0.65848 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
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