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Ti6Tc5Os

Alexandria ALEX

Alex-ID: agm061925987 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ti6Tc5Os
Alex-ID
agm061925987
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
179.02
ų
晶胞参数 a
6.9448
Å
晶胞参数 b
6.9448
Å
晶胞参数 c
6.1989
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.22
°

组成

元素组成（原子分数）
组成信息
化学式
Ti6Tc5Os
Ti
6.00 · 50.0%
Tc
5.00 · 41.7%
Os
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5432
eV/atom
校正后总能量
-116.9475
eV
原始总能量
-116.9475
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
8.7040
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Ti6Tc5Os

计算时间

2024-12-24 00:14:27

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: agm061925987).

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 agm061925987
data_agm061925987
_cell_length_a     6.94477
_cell_length_b     6.94477
_cell_length_c     6.19892
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.21742
_cell_volume       179.01920
_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 0.83317 0.16683 0.75064 1.00000
  Ti2 Ti 0.83317 0.16683 0.24936 1.00000
  Ti3 Ti 0.50000 0.50000 0.24999 1.00000
  Ti4 Ti 0.50000 0.50000 0.75001 1.00000
  Ti5 Ti 0.16683 0.83317 0.75064 1.00000
  Ti6 Ti 0.16683 0.83317 0.24936 1.00000
  Tc1 Tc 0.66629 0.33371 0.50000 1.00000
  Tc2 Tc 0.33346 0.66654 0.00000 1.00000
  Tc3 Tc 0.00000 0.00000 0.50000 1.00000
  Tc4 Tc 0.66654 0.33346 0.00000 1.00000
  Tc5 Tc 0.33371 0.66629 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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