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Nd5Dy6Tm

Alexandria ALEX

Alex-ID: agm006118735 · 空间群: Immm (#71)

基础信息

化学式
Nd5Dy6Tm
Alex-ID
agm006118735
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
393.96
ų
晶胞参数 a
5.0904
Å
晶胞参数 b
10.1338
Å
晶胞参数 c
9.5122
Å
α 角
122.19
°
β 角
105.53
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd5Dy6Tm
Tm
1.00 · 8.3%
Nd
5.00 · 41.7%
Dy
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0251
eV/atom
形成能
0.0214
eV/atom
校正后总能量
-55.6984
eV
原始总能量
-55.6984
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
16.1759
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

Nd3Dy5 DyTm5 Nd

计算时间

2023-09-17 21:45:48.118715

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: agm006118735).

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 agm006118735
data_agm006118735
_cell_length_a     5.09038
_cell_length_b     10.13383
_cell_length_c     9.51223
_cell_angle_alpha  122.18537
_cell_angle_beta   105.53002
_cell_angle_gamma  89.99992
_cell_volume       393.95567
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.66500 0.16515 0.33030 1.00000
  Nd2 Nd 0.33333 0.33330 0.66660 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.66667 0.66670 0.33340 1.00000
  Nd5 Nd 0.33500 0.83485 0.66970 1.00000
  Dy1 Dy 0.83397 0.58523 0.66792 1.00000
  Dy2 Dy 0.83397 0.08270 0.66792 1.00000
  Dy3 Dy 0.50000 0.75203 1.00000 1.00000
  Dy4 Dy 0.50000 0.24797 0.00000 1.00000
  Dy5 Dy 0.16603 0.91730 0.33208 1.00000
  Dy6 Dy 0.16603 0.41477 0.33208 1.00000
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