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Tb6AgOs2

Alexandria ALEX

Alex-ID: agm005803002 · 空间群: Immm (#71)

基础信息

化学式
Tb6AgOs2
Alex-ID
agm005803002
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
468.15
ų
晶胞参数 a
8.4904
Å
晶胞参数 b
8.4904
Å
晶胞参数 c
8.4904
Å
α 角
104.16
°
β 角
112.05
°
γ 角
112.33
°

组成

元素组成(原子分数)
组成信息
化学式
Tb6AgOs2
Tb
12.00 · 66.7%
Ag
2.00 · 11.1%
Os
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0392
eV/atom
形成能
-0.2263
eV/atom
校正后总能量
-110.2834
eV
原始总能量
-110.2834
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
17.0338
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_712_spg71

分解产物

Tb5Os2 TbAg

计算时间

2023-07-06 10:01:43.617973

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: agm005803002).

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 agm005803002
data_agm005803002
_cell_length_a     8.49036
_cell_length_b     8.49036
_cell_length_c     8.49036
_cell_angle_alpha  104.16140
_cell_angle_beta   112.05133
_cell_angle_gamma  112.32804
_cell_volume       468.14651
_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 0.53928 0.72146 0.81782 1.00000
  Tb2 Tb 0.46072 0.27854 0.18218 1.00000
  Tb3 Tb 0.09636 0.27854 0.81782 1.00000
  Tb4 Tb 0.90364 0.72146 0.18218 1.00000
  Tb5 Tb 0.79930 0.75645 0.55575 1.00000
  Tb6 Tb 0.20070 0.24355 0.44425 1.00000
  Tb7 Tb 0.20070 0.75645 0.95715 1.00000
  Tb8 Tb 0.79930 0.24355 0.04285 1.00000
  Tb9 Tb 0.68425 0.35330 0.66905 1.00000
  Tb10 Tb 0.31575 0.64670 0.33095 1.00000
  Tb11 Tb 0.31575 0.98480 0.66905 1.00000
  Tb12 Tb 0.68425 0.01520 0.33095 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.37926 0.87926 1.00000
  Os2 Os 0.50000 0.62074 0.12074 1.00000
  Os3 Os 0.67766 0.00000 0.67766 1.00000
  Os4 Os 0.32234 1.00000 0.32234 1.00000
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