Tb3Sm(HoRh3)2

Alexandria ALEX

Alex-ID: agm017641811 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Tb3Sm(HoRh3)2

Alex-ID

agm017641811

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

244.59

Å³

晶胞参数 a

7.6659

晶胞参数 b

7.6659

晶胞参数 c

6.9172

α 角

90.00

β 角

90.00

γ 角

143.01

组成

元素组成（原子分数）

组成信息

化学式

Tb3Sm(HoRh3)2

3.00 · 25.0%

1.00 · 8.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0208

eV/atom

形成能

-0.8327

eV/atom

校正后总能量

-81.8790

原始总能量

-81.8790

电子结构

间接带隙

0.0000

直接带隙

0.0057

费米能级态密度

8.2091

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_176_spg12

分解产物

Tb2HoRh3 TbHo2Rh3 SmRh

计算时间

2025-01-16 01:46:17

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: agm017641811).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm017641811
data_agm017641811
_cell_length_a     7.66595
_cell_length_b     7.66595
_cell_length_c     6.91720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.00896
_cell_volume       244.58781
_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 0.66695 0.33305 0.50000 1.00000
  Tb2 Tb 0.33305 0.66695 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33235 0.66765 0.00000 1.00000
  Ho2 Ho 0.66765 0.33235 0.00000 1.00000
  Rh1 Rh 0.83177 0.16823 0.24895 1.00000
  Rh2 Rh 0.83177 0.16823 0.75105 1.00000
  Rh3 Rh 0.16823 0.83177 0.75105 1.00000
  Rh4 Rh 0.50000 0.50000 0.25209 1.00000
  Rh5 Rh 0.16823 0.83177 0.24895 1.00000
  Rh6 Rh 0.50000 0.50000 0.74791 1.00000

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