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TbAsRh3

Alexandria ALEX

Alex-ID: agm005808765 · 空间群: I4mm (#107)

基础信息

化学式
TbAsRh3
Alex-ID
agm005808765
元素数
3
位点数
5
空间群
I4mm (#107)
晶系
tetragonal
体积
88.53
ų
晶胞参数 a
4.0284
Å
晶胞参数 b
4.0275
Å
晶胞参数 c
6.1559
Å
α 角
70.89
°
β 角
70.89
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbAsRh3
Tb
1.00 · 20.0%
As
1.00 · 20.0%
Rh
3.00 · 60.0%

能量与稳定性

凸包上方能量
0.0479
eV/atom
形成能
-0.7116
eV/atom
校正后总能量
-34.8942
eV
原始总能量
-34.8942
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
4.1667
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5080_spg8

分解产物

Tb3As4Rh7 TbRh3 Rh

计算时间

2023-07-07 13:10:12.114704

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: agm005808765).

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 agm005808765
data_agm005808765
_cell_length_a     4.02836
_cell_length_b     4.02753
_cell_length_c     6.15589
_cell_angle_alpha  70.89457
_cell_angle_beta   70.89092
_cell_angle_gamma  89.99626
_cell_volume       88.52999
_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 0.38835 0.19183 0.92864 1.00000
  As1 As 0.02155 0.82503 0.66231 1.00000
  Rh1 Rh 0.64481 0.94828 0.41571 1.00000
  Rh2 Rh 0.14483 0.44833 0.41562 1.00000
  Rh3 Rh 0.80822 0.61172 0.08885 1.00000
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