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Tb4DyY3

Alexandria ALEX

Alex-ID: agm017254597 · 空间群: C2/m (#12)

基础信息

化学式
Tb4DyY3
Alex-ID
agm017254597
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
255.36
ų
晶胞参数 a
12.0678
Å
晶胞参数 b
12.0678
Å
晶胞参数 c
6.1892
Å
α 角
75.14
°
β 角
104.86
°
γ 角
162.94
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4DyY3
Tb
4.00 · 50.0%
Dy
1.00 · 12.5%
Y
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0049
eV/atom
形成能
0.0002
eV/atom
校正后总能量
-42.5205
eV
原始总能量
-42.5205
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
9.7880
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_345_spg12

分解产物

Tb2Y7 DyY5 Tb5Dy

计算时间

2025-01-17 02:54:45

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: agm017254597).

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 agm017254597
data_agm017254597
_cell_length_a     12.06785
_cell_length_b     12.06785
_cell_length_c     6.18925
_cell_angle_alpha  75.13509
_cell_angle_beta   104.86491
_cell_angle_gamma  162.94148
_cell_volume       255.36035
_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 0.37515 0.62485 0.53987 1.00000
  Tb2 Tb 0.62485 0.37515 0.46013 1.00000
  Tb3 Tb 0.24970 0.75030 0.74827 1.00000
  Tb4 Tb 0.75030 0.24970 0.25173 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.12532 0.87468 0.96080 1.00000
  Y3 Y 0.87468 0.12532 0.03920 1.00000
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