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Tb2ZrRh3

Alexandria ALEX

Alex-ID: agm017363948 · 空间群: Immm (#71)

基础信息

化学式
Tb2ZrRh3
Alex-ID
agm017363948
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
241.86
ų
晶胞参数 a
5.7362
Å
晶胞参数 b
5.7330
Å
晶胞参数 c
8.1572
Å
α 角
69.70
°
β 角
84.47
°
γ 角
74.01
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2ZrRh3
Tb
4.00 · 33.3%
Zr
2.00 · 16.7%
Rh
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0050
eV/atom
形成能
-0.8222
eV/atom
校正后总能量
-89.6006
eV
原始总能量
-89.6006
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
6.9759
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_557_spg8

分解产物

ZrRh TbRh

计算时间

2024-12-20 19:27:49

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: agm017363948).

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 agm017363948
data_agm017363948
_cell_length_a     5.73618
_cell_length_b     5.73304
_cell_length_c     8.15722
_cell_angle_alpha  69.69957
_cell_angle_beta   84.47068
_cell_angle_gamma  74.00655
_cell_volume       241.85569
_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 0.00046 0.16938 0.15919 1.00000
  Tb2 Tb 0.50037 0.66941 0.15921 1.00000
  Tb3 Tb 0.49963 0.33059 0.84079 1.00000
  Tb4 Tb 0.99954 0.83062 0.84081 1.00000
  Zr1 Zr 0.24999 0.25006 0.49997 1.00000
  Zr2 Zr 0.75001 0.74994 0.50003 1.00000
  Rh1 Rh 0.24999 0.74998 0.50001 1.00000
  Rh2 Rh 0.75001 0.25002 0.49999 1.00000
  Rh3 Rh 0.00057 0.63637 0.22551 1.00000
  Rh4 Rh 0.49938 0.86375 0.77452 1.00000
  Rh5 Rh 0.50062 0.13625 0.22548 1.00000
  Rh6 Rh 0.99943 0.36363 0.77449 1.00000
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