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Tb5Nd6Dy

Alexandria ALEX

Alex-ID: agm003678885 · 空间群: C2/m (#12)

基础信息

化学式
Tb5Nd6Dy
Alex-ID
agm003678885
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
401.05
ų
晶胞参数 a
11.9104
Å
晶胞参数 b
6.2848
Å
晶胞参数 c
6.2842
Å
α 角
60.00
°
β 角
84.97
°
γ 角
79.90
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5Nd6Dy
Tb
5.00 · 41.7%
Nd
6.00 · 50.0%
Dy
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0176
eV/atom
形成能
0.0139
eV/atom
校正后总能量
-56.2325
eV
原始总能量
-56.2325
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
14.2724
总磁矩
0.0010
μB

其他信息

原型 ID

AB5C6_52_spg12

分解产物

TbNd3Dy4 Tb5Nd3 Nd

计算时间

2022-04-10 00:03:45.375881

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: agm003678885).

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 agm003678885
data_agm003678885
_cell_length_a     11.91036
_cell_length_b     6.28481
_cell_length_c     6.28419
_cell_angle_alpha  59.99672
_cell_angle_beta   84.96795
_cell_angle_gamma  79.89756
_cell_volume       401.04806
_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 0.50000 0.16668 0.66663 1.00000
  Tb2 Tb 1.00000 0.33335 0.33331 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.66665 0.66669 1.00000
  Tb5 Tb 0.50000 0.83332 0.33337 1.00000
  Nd1 Nd 0.75024 0.08334 0.33317 1.00000
  Nd2 Nd 0.24976 0.58348 0.33317 1.00000
  Nd3 Nd 0.24985 0.24977 1.00000 1.00000
  Nd4 Nd 0.75015 0.75023 0.00000 1.00000
  Nd5 Nd 0.75024 0.41652 0.66683 1.00000
  Nd6 Nd 0.24976 0.91666 0.66683 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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