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Tb3Fe7Rh2

Alexandria ALEX

Alex-ID: agm024674060 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb3Fe7Rh2
Alex-ID
agm024674060
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
192.38
ų
晶胞参数 a
8.9506
Å
晶胞参数 b
8.9506
Å
晶胞参数 c
8.9506
Å
α 角
33.29
°
β 角
33.29
°
γ 角
33.29
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3Fe7Rh2
Tb
3.00 · 25.0%
Fe
7.00 · 58.3%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1554
eV/atom
形成能
-0.1588
eV/atom
校正后总能量
-89.7445
eV
原始总能量
-89.7445
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
13.5884
总磁矩
16.2742
μB

其他信息

原型 ID

A2B3C7_313_spg12

分解产物

Tb3Rh2 Fe

计算时间

2025-05-16 04:28:42

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: agm024674060).

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 agm024674060
data_agm024674060
_cell_length_a     8.95056
_cell_length_b     8.95056
_cell_length_c     8.95056
_cell_angle_alpha  33.29410
_cell_angle_beta   33.29410
_cell_angle_gamma  33.29410
_cell_volume       192.37577
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.85771 0.85771 0.85771 1.00000
  Tb3 Tb 0.14229 0.14229 0.14229 1.00000
  Fe1 Fe 0.08772 0.58350 0.58350 1.00000
  Fe2 Fe 0.58350 0.58350 0.08772 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.91228 0.41650 0.41650 1.00000
  Fe5 Fe 0.58350 0.08772 0.58350 1.00000
  Fe6 Fe 0.41650 0.41650 0.91228 1.00000
  Fe7 Fe 0.41650 0.91228 0.41650 1.00000
  Rh1 Rh 0.33129 0.33129 0.33129 1.00000
  Rh2 Rh 0.66871 0.66871 0.66871 1.00000
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