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Tb2Pr2SmRh2

Alexandria ALEX

Alex-ID: agm016658052 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Pr2SmRh2
Alex-ID
agm016658052
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
195.07
ų
晶胞参数 a
6.4785
Å
晶胞参数 b
6.4785
Å
晶胞参数 c
9.1400
Å
α 角
65.12
°
β 角
114.88
°
γ 角
145.50
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Pr2SmRh2
Tb
2.00 · 28.6%
Pr
2.00 · 28.6%
Sm
1.00 · 14.3%
Rh
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0147
eV/atom
形成能
-0.5145
eV/atom
校正后总能量
-41.8603
eV
原始总能量
-41.8603
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
7.2497
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_15_spg12

分解产物

Pr3Rh Sm7Rh3 Tb5Rh3 Pr

计算时间

2025-04-19 03:47:45

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: agm016658052).

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 agm016658052
data_agm016658052
_cell_length_a     6.47853
_cell_length_b     6.47853
_cell_length_c     9.13999
_cell_angle_alpha  65.11770
_cell_angle_beta   114.88230
_cell_angle_gamma  145.49730
_cell_volume       195.07190
_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 0.11837 0.88163 0.43015 1.00000
  Tb2 Tb 0.88163 0.11837 0.56985 1.00000
  Pr1 Pr 0.33640 0.66360 0.19555 1.00000
  Pr2 Pr 0.66360 0.33640 0.80445 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.67383 0.32617 0.24576 1.00000
  Rh2 Rh 0.32617 0.67383 0.75424 1.00000
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