导航

HEAS Data Platform · 材料科学计算数据库

Tb2Dy4Tl

Alexandria ALEX

Alex-ID: agm017331531 · 空间群: I4/mmm (#139)

基础信息

化学式
Tb2Dy4Tl
Alex-ID
agm017331531
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
214.09
ų
晶胞参数 a
16.9307
Å
晶胞参数 b
16.9307
Å
晶胞参数 c
16.9307
Å
α 角
167.88
°
β 角
167.88
°
γ 角
17.18
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Dy4Tl
Tb
2.00 · 28.6%
Dy
4.00 · 57.1%
Tl
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0308
eV/atom
形成能
-0.0895
eV/atom
校正后总能量
-30.6721
eV
原始总能量
-30.6721
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
8.9035
总磁矩
-0.0002
μB

其他信息

原型 ID

AB2C4_1994_spg12

分解产物

Dy9Tl4 TbDy5 Tb5Tl3

计算时间

2025-06-28 09:57:49

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: agm017331531).

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 agm017331531
data_agm017331531
_cell_length_a     16.93074
_cell_length_b     16.93074
_cell_length_c     16.93074
_cell_angle_alpha  167.87548
_cell_angle_beta   167.87548
_cell_angle_gamma  17.17896
_cell_volume       214.08764
_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 0.86178 0.86178 0.00000 1.00000
  Tb2 Tb 0.13822 0.13822 0.00000 1.00000
  Dy1 Dy 0.71319 0.71319 0.00000 1.00000
  Dy2 Dy 0.28681 0.28681 0.00000 1.00000
  Dy3 Dy 0.56409 0.56409 0.00000 1.00000
  Dy4 Dy 0.43591 0.43591 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
获取直接链接