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Tb6Zn3Cu2Os

Alexandria ALEX

Alex-ID: agm045478048 · 空间群: C2/m (#12)

基础信息

化学式
Tb6Zn3Cu2Os
Alex-ID
agm045478048
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
263.81
ų
晶胞参数 a
7.8773
Å
晶胞参数 b
7.8773
Å
晶胞参数 c
8.6648
Å
α 角
56.99
°
β 角
56.99
°
γ 角
36.82
°

组成

元素组成(原子分数)
组成信息
化学式
Tb6Zn3Cu2Os
Tb
6.00 · 50.0%
Zn
3.00 · 25.0%
Cu
2.00 · 16.7%
Os
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0071
eV/atom
形成能
-0.2947
eV/atom
校正后总能量
-54.7148
eV
原始总能量
-54.7148
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0281
eV
费米能级态密度
8.5131
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_407_spg2

分解产物

TbCu Tb5Os2 Tb6Zn5Os TbCu2

计算时间

2024-11-14 14:30:00.712006

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: agm045478048).

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 agm045478048
data_agm045478048
_cell_length_a     7.87734
_cell_length_b     7.87734
_cell_length_c     8.66482
_cell_angle_alpha  56.99458
_cell_angle_beta   56.99458
_cell_angle_gamma  36.81614
_cell_volume       263.81466
_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
  Tb1 Tb 0.57739 0.57739 0.76674 1.00000
  Tb2 Tb 0.75772 0.75772 0.23979 1.00000
  Tb3 Tb 0.42261 0.42261 0.23326 1.00000
  Tb4 Tb 0.91790 0.91790 0.76167 1.00000
  Tb5 Tb 0.24228 0.24228 0.76021 1.00000
  Tb6 Tb 0.08210 0.08210 0.23833 1.00000
  Zn1 Zn 0.83150 0.83150 0.50518 1.00000
  Zn2 Zn 0.16850 0.16850 0.49482 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.67350 0.67350 0.00005 1.00000
  Cu2 Cu 0.32650 0.32650 0.99995 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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