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Tb3Dy3Y4

Alexandria ALEX

Alex-ID: agm005686235 · 空间群: Amm2 (#38)

基础信息

化学式
Tb3Dy3Y4
Alex-ID
agm005686235
元素数
3
位点数
10
空间群
Amm2 (#38)
晶系
orthorhombic
体积
324.53
ų
晶胞参数 a
3.6919
Å
晶胞参数 b
9.3757
Å
晶胞参数 c
9.3757
Å
α 角
90.02
°
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
Tb3Dy3Y4
Tb
3.00 · 30.0%
Dy
3.00 · 30.0%
Y
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1117
eV/atom
形成能
0.1069
eV/atom
校正后总能量
-52.4910
eV
原始总能量
-52.4910
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
8.9076
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C4_22_spg38

分解产物

DyY5 Tb5Dy TbDy5

计算时间

2023-06-29 09:13:43.143447

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: agm005686235).

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 agm005686235
data_agm005686235
_cell_length_a     3.69186
_cell_length_b     9.37574
_cell_length_c     9.37574
_cell_angle_alpha  90.02165
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.53082
_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 0.82742 0.17258 1.00000
  Tb2 Tb 0.50000 0.32710 0.32734 1.00000
  Tb3 Tb 0.50000 0.67266 0.67290 1.00000
  Dy1 Dy 0.00000 0.49922 0.99957 1.00000
  Dy2 Dy 0.00000 0.00043 0.50078 1.00000
  Dy3 Dy 0.50000 0.17270 0.82730 1.00000
  Y1 Y 0.00000 0.62611 0.37389 1.00000
  Y2 Y 0.00000 0.37376 0.62624 1.00000
  Y3 Y 0.00000 0.87430 0.87370 1.00000
  Y4 Y 0.00000 0.12630 0.12570 1.00000
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