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La2TbRh3

Alexandria ALEX

Alex-ID: agm020104693 · 空间群: Imma (#74)

基础信息

化学式
La2TbRh3
Alex-ID
agm020104693
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
267.16
ų
晶胞参数 a
8.6800
Å
晶胞参数 b
8.6800
Å
晶胞参数 c
8.6800
Å
α 角
146.71
°
β 角
131.31
°
γ 角
60.26
°

组成

元素组成(原子分数)
组成信息
化学式
La2TbRh3
La
4.00 · 33.3%
Tb
2.00 · 16.7%
Rh
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0904
eV/atom
形成能
-0.7089
eV/atom
校正后总能量
-81.5902
eV
原始总能量
-81.5902
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0320
eV
费米能级态密度
8.1597
总磁矩
-0.0040
μB

其他信息

原型 ID

AB2C3_4637_spg74

分解产物

TbRh LaRh

计算时间

2025-04-14 06:48:32

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: agm020104693).

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 agm020104693
data_agm020104693
_cell_length_a     8.68003
_cell_length_b     8.68003
_cell_length_c     8.68003
_cell_angle_alpha  146.71057
_cell_angle_beta   131.30701
_cell_angle_gamma  60.26414
_cell_volume       267.15794
_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
  La1 La 0.91640 0.16640 0.75000 1.00000
  La2 La 0.25249 0.50249 0.75000 1.00000
  La3 La 0.08360 0.83360 0.25000 1.00000
  La4 La 0.74751 0.49751 0.25000 1.00000
  Tb1 Tb 0.58093 0.83093 0.75000 1.00000
  Tb2 Tb 0.41907 0.16907 0.25000 1.00000
  Rh1 Rh 0.65681 0.67034 0.98647 1.00000
  Rh2 Rh 0.81613 0.32966 0.48647 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
  Rh4 Rh 0.34319 0.32966 0.01353 1.00000
  Rh5 Rh 0.50000 0.00000 0.50000 1.00000
  Rh6 Rh 0.18387 0.67034 0.51353 1.00000
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