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Tb2Dy3Mg2

Alexandria ALEX

Alex-ID: agm011932069 · 空间群: I4/mmm (#139)

基础信息

化学式
Tb2Dy3Mg2
Alex-ID
agm011932069
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
205.06
ų
晶胞参数 a
15.6816
Å
晶胞参数 b
15.6816
Å
晶胞参数 c
15.6816
Å
α 角
166.67
°
β 角
166.67
°
γ 角
18.90
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Dy3Mg2
Tb
2.00 · 28.6%
Dy
3.00 · 42.9%
Mg
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0271
eV/atom
形成能
-0.0282
eV/atom
校正后总能量
-26.4624
eV
原始总能量
-26.4624
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
9.6458
总磁矩
0.1375
μB

其他信息

原型 ID

A2B2C3_51_spg65

分解产物

TbDy5 TbDyMg Dy2Mg

计算时间

2025-04-18 14:04:46

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: agm011932069).

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 agm011932069
data_agm011932069
_cell_length_a     15.68156
_cell_length_b     15.68156
_cell_length_c     15.68156
_cell_angle_alpha  166.66717
_cell_angle_beta   166.66717
_cell_angle_gamma  18.89851
_cell_volume       205.05674
_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 0.28984 0.28984 0.00000 1.00000
  Tb2 Tb 0.71016 0.71016 0.00000 1.00000
  Dy1 Dy 0.13133 0.13133 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.86867 0.86867 0.00000 1.00000
  Mg1 Mg 0.43503 0.43503 0.00000 1.00000
  Mg2 Mg 0.56497 0.56497 0.00000 1.00000
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