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Tb6Ag3IrRu2

Alexandria ALEX

Alex-ID: agm034797654 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Tb6Ag3IrRu2
Alex-ID
agm034797654
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
267.69
ų
晶胞参数 a
7.6800
Å
晶胞参数 b
7.6800
Å
晶胞参数 c
7.5254
Å
α 角
90.00
°
β 角
90.00
°
γ 角
142.91
°

组成

元素组成（原子分数）
组成信息
化学式
Tb6Ag3IrRu2
Tb
6.00 · 50.0%
Ag
3.00 · 25.0%
Ir
1.00 · 8.3%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0071
eV/atom
形成能
-0.4559
eV/atom
校正后总能量
-69.2310
eV
原始总能量
-69.2310
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0244
eV
费米能级态密度
7.6845
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_176_spg12

分解产物

Tb2AgIr Tb2AgRu

计算时间

2024-12-09 14:29:54

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: agm034797654).

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 agm034797654
data_agm034797654
_cell_length_a     7.67996
_cell_length_b     7.67996
_cell_length_c     7.52544
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.90863
_cell_volume       267.68897
_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 0.66707 0.33293 0.27520 1.00000
  Tb2 Tb 0.33293 0.66707 0.27520 1.00000
  Tb3 Tb 0.33293 0.66707 0.72480 1.00000
  Tb4 Tb 0.00000 0.00000 0.27510 1.00000
  Tb5 Tb 0.00000 0.00000 0.72490 1.00000
  Tb6 Tb 0.66707 0.33293 0.72480 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.16556 0.83444 0.00000 1.00000
  Ag3 Ag 0.83444 0.16556 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.16722 0.83278 0.50000 1.00000
  Ru2 Ru 0.83278 0.16722 0.50000 1.00000
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