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TbNd4Y

Alexandria ALEX

Alex-ID: agm003734612 · 空间群: Cmmm (#65)

基础信息

化学式
TbNd4Y
Alex-ID
agm003734612
元素数
3
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
242.62
ų
晶胞参数 a
3.4985
Å
晶胞参数 b
8.3276
Å
晶胞参数 c
8.3276
Å
α 角
90.17
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbNd4Y
Tb
1.00 · 16.7%
Nd
4.00 · 66.7%
Y
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.6236
eV/atom
形成能
0.6201
eV/atom
校正后总能量
-26.4640
eV
原始总能量
-26.4640
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
10.0235
总磁矩
0.0006
μB

其他信息

原型 ID

ABC4_1219_spg65

分解产物

Tb5Nd3 NdY2 Nd

计算时间

2022-04-19 10:10:15.659537

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: agm003734612).

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 agm003734612
data_agm003734612
_cell_length_a     3.49851
_cell_length_b     8.32762
_cell_length_c     8.32756
_cell_angle_alpha  90.17269
_cell_angle_beta   89.99953
_cell_angle_gamma  89.99894
_cell_volume       242.61617
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.25994 0.74010 1.00000
  Nd2 Nd 0.00001 0.76121 0.76117 1.00000
  Nd3 Nd 0.99999 0.23879 0.23883 1.00000
  Nd4 Nd 0.50000 0.74006 0.25990 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
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