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Tb4NdY6

Alexandria ALEX

Alex-ID: agm003662877 · 空间群: I-42m (#121)

基础信息

化学式
Tb4NdY6
Alex-ID
agm003662877
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
386.81
ų
晶胞参数 a
7.6971
Å
晶胞参数 b
7.6971
Å
晶胞参数 c
8.5000
Å
α 角
116.92
°
β 角
116.92
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4NdY6
Tb
4.00 · 36.4%
Nd
1.00 · 9.1%
Y
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.4348
eV/atom
形成能
0.4283
eV/atom
校正后总能量
-57.3689
eV
原始总能量
-57.3689
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
15.9368
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_181_spg121

分解产物

TbNdY4 Tb5Y Tb2Y7

计算时间

2022-04-08 13:57:24.367714

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: agm003662877).

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 agm003662877
data_agm003662877
_cell_length_a     7.69711
_cell_length_b     7.69711
_cell_length_c     8.49999
_cell_angle_alpha  116.92163
_cell_angle_beta   116.92163
_cell_angle_gamma  90.00000
_cell_volume       386.81027
_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 0.09131 0.75862 0.84993 1.00000
  Tb2 Tb 0.90869 0.90869 0.15007 1.00000
  Tb3 Tb 0.75862 0.09131 0.84993 1.00000
  Tb4 Tb 0.24138 0.24138 0.15007 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.93423 0.44019 0.37442 1.00000
  Y2 Y 0.44019 0.93423 0.37442 1.00000
  Y3 Y 0.55981 0.55981 0.62558 1.00000
  Y4 Y 0.00000 0.50000 0.00000 1.00000
  Y5 Y 0.06577 0.06577 0.62558 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
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