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Tb5PrTm5

Alexandria ALEX

Alex-ID: agm003674906 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式
Tb5PrTm5
Alex-ID
agm003674906
元素数
3
位点数
11
空间群
P-6m2 (#187)
晶系
hexagonal
体积
366.63
ų
晶胞参数 a
6.0202
Å
晶胞参数 b
6.0202
Å
晶胞参数 c
11.6809
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb5PrTm5
Tb
5.00 · 45.5%
Pr
1.00 · 9.1%
Tm
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.3176
eV/atom
形成能
0.3120
eV/atom
校正后总能量
-46.8706
eV
原始总能量
-46.8706
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
21.9091
总磁矩
-0.0053
μB

其他信息

原型 ID

AB5C5_44_spg187

分解产物

Tb5Pr3 Tb5Pr TbTm5

计算时间

2022-04-09 16:14:19.810601

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: agm003674906).

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 agm003674906
data_agm003674906
_cell_length_a     6.02016
_cell_length_b     6.02016
_cell_length_c     11.68095
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       366.62782
_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 0.66667 0.33333 0.15594 1.00000
  Tb2 Tb 0.66667 0.33333 0.84406 1.00000
  Tb3 Tb 0.33333 0.66667 0.32257 1.00000
  Tb4 Tb 0.33333 0.66667 0.67743 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.33333 0.66667 0.00000 1.00000
  Tm1 Tm 0.33329 0.16664 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.26590 1.00000
  Tm3 Tm 0.83336 0.66671 0.50000 1.00000
  Tm4 Tm 0.83336 0.16664 0.50000 1.00000
  Tm5 Tm 0.00000 0.00000 0.73410 1.00000
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