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Tb5Pr5Tm

Alexandria ALEX

Alex-ID: agm003674601 · 空间群: Immm (#71)

基础信息

化学式
Tb5Pr5Tm
Alex-ID
agm003674601
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
379.47
ų
晶胞参数 a
6.0590
Å
晶胞参数 b
10.0033
Å
晶胞参数 c
7.0686
Å
α 角
110.60
°
β 角
90.00
°
γ 角
107.63
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5Pr5Tm
Tb
5.00 · 45.5%
Pr
5.00 · 45.5%
Tm
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.2598
eV/atom
形成能
0.2565
eV/atom
校正后总能量
-48.7308
eV
原始总能量
-48.7308
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
18.6313
总磁矩
-0.0091
μB

其他信息

原型 ID

AB5C5_33_spg71

分解产物

Tb5Pr3 Pr TbTm5

计算时间

2022-04-09 16:16:35.910297

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: agm003674601).

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 agm003674601
data_agm003674601
_cell_length_a     6.05900
_cell_length_b     10.00326
_cell_length_c     7.06862
_cell_angle_alpha  110.59796
_cell_angle_beta   90.00000
_cell_angle_gamma  107.62895
_cell_volume       379.46933
_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 0.66882 0.33765 0.16962 1.00000
  Tb2 Tb 0.62218 0.24437 0.62318 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.37782 0.75563 0.37682 1.00000
  Tb5 Tb 0.33118 0.66235 0.83038 1.00000
  Pr1 Pr 0.82521 0.65042 0.06926 1.00000
  Pr2 Pr 0.82529 0.65058 0.58069 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Pr4 Pr 0.17471 0.34942 0.41931 1.00000
  Pr5 Pr 0.17479 0.34958 0.93074 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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