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Ti3NbOs4

Alexandria ALEX

Alex-ID: agm044561810 · 空间群: R-3m (#166)

基础信息

化学式
Ti3NbOs4
Alex-ID
agm044561810
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
121.37
ų
晶胞参数 a
7.6494
Å
晶胞参数 b
7.6494
Å
晶胞参数 c
7.6494
Å
α 角
33.49
°
β 角
33.49
°
γ 角
33.49
°

组成

元素组成(原子分数)
组成信息
化学式
Ti3NbOs4
Ti
3.00 · 37.5%
Nb
1.00 · 12.5%
Os
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0188
eV/atom
形成能
-0.5671
eV/atom
校正后总能量
-83.2101
eV
原始总能量
-83.2101
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
3.3616
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_88_spg166

分解产物

Nb3Os2 Os TiOs

计算时间

2025-01-25 08:11:47

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: agm044561810).

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 agm044561810
data_agm044561810
_cell_length_a     7.64945
_cell_length_b     7.64945
_cell_length_c     7.64945
_cell_angle_alpha  33.48889
_cell_angle_beta   33.48889
_cell_angle_gamma  33.48889
_cell_volume       121.36922
_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 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.25109 0.25109 0.25109 1.00000
  Ti3 Ti 0.74891 0.74891 0.74891 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.62598 0.62598 0.62598 1.00000
  Os2 Os 0.12381 0.12381 0.12381 1.00000
  Os3 Os 0.87619 0.87619 0.87619 1.00000
  Os4 Os 0.37402 0.37402 0.37402 1.00000
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