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Tb8Ga4Cu

Alexandria ALEX

Alex-ID: agm097680980 · 空间群: Amm2 (#38)

基础信息

化学式
Tb8Ga4Cu
Alex-ID
agm097680980
元素数
3
位点数
13
空间群
Amm2 (#38)
晶系
orthorhombic
体积
335.38
ų
晶胞参数 a
4.3743
Å
晶胞参数 b
9.6536
Å
晶胞参数 c
8.9654
Å
α 角
62.36
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb8Ga4Cu
Tb
8.00 · 61.5%
Ga
4.00 · 30.8%
Cu
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1141
eV/atom
形成能
-0.3306
eV/atom
校正后总能量
-57.6332
eV
原始总能量
-57.6332
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
10.3902
总磁矩
-0.0002
μB

其他信息

原型 ID

AB4C8_791_spg191

分解产物

Tb3Ga2 Tb TbCu

计算时间

2025-06-15 04:10:54

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: agm097680980).

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 agm097680980
data_agm097680980
_cell_length_a     4.37430
_cell_length_b     9.65356
_cell_length_c     8.96538
_cell_angle_alpha  62.35960
_cell_angle_beta   90.00019
_cell_angle_gamma  89.99543
_cell_volume       335.38059
_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 0.76925 0.20311 0.12897 1.00000
  Tb2 Tb 0.76877 0.59288 0.20354 1.00000
  Tb3 Tb 0.76922 0.63130 0.68401 1.00000
  Tb4 Tb 0.76926 0.20289 0.66810 1.00000
  Tb5 Tb 0.26931 0.87203 0.33659 1.00000
  Tb6 Tb 0.26911 0.26891 0.36573 1.00000
  Tb7 Tb 0.26924 0.34725 0.82628 1.00000
  Tb8 Tb 0.26932 0.87193 0.79129 1.00000
  Ga1 Ga 0.76988 0.93325 0.03354 1.00000
  Ga2 Ga 0.26873 0.52075 0.00829 1.00000
  Ga3 Ga 0.26873 0.52112 0.47091 1.00000
  Ga4 Ga 0.76925 0.99040 0.50485 1.00000
  Cu1 Cu 0.26993 0.04418 0.97790 1.00000
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