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Tb8Cu4Ru

Alexandria ALEX

Alex-ID: agm097969331 · 空间群: Pm (#6)

基础信息

化学式
Tb8Cu4Ru
Alex-ID
agm097969331
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
318.90
ų
晶胞参数 a
4.6721
Å
晶胞参数 b
8.2445
Å
晶胞参数 c
8.7851
Å
α 角
109.54
°
β 角
89.99
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Tb8Cu4Ru
Tb
8.00 · 61.5%
Cu
4.00 · 30.8%
Ru
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1111
eV/atom
形成能
-0.1206
eV/atom
校正后总能量
-64.5415
eV
原始总能量
-64.5415
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0185
eV
费米能级态密度
13.5057
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1225_spg6

分解产物

Tb3Ru TbCu Tb

计算时间

2025-06-14 02:07:07

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: agm097969331).

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 agm097969331
data_agm097969331
_cell_length_a     4.67209
_cell_length_b     8.24447
_cell_length_c     8.78506
_cell_angle_alpha  109.54279
_cell_angle_beta   89.98826
_cell_angle_gamma  90.00878
_cell_volume       318.89638
_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 0.30758 0.07458 0.43385 1.00000
  Tb2 Tb 0.30769 0.22170 0.87454 1.00000
  Tb3 Tb 0.30773 0.58183 0.20950 1.00000
  Tb4 Tb 0.30754 0.75649 0.82310 1.00000
  Tb5 Tb 0.80757 0.27313 0.21594 1.00000
  Tb6 Tb 0.80777 0.42552 0.66673 1.00000
  Tb7 Tb 0.80755 0.83939 0.12894 1.00000
  Tb8 Tb 0.80756 0.74564 0.51029 1.00000
  Cu1 Cu 0.80756 0.98915 0.88419 1.00000
  Cu2 Cu 0.80764 0.09303 0.65440 1.00000
  Cu3 Cu 0.80819 0.47289 0.99821 1.00000
  Cu4 Cu 0.30811 0.48011 0.48882 1.00000
  Ru1 Ru 0.30751 0.04655 0.11148 1.00000
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