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DyY3Tl2

Alexandria ALEX

Alex-ID: agm044981471 · 空间群: Pmc2_1 (#26)

基础信息

化学式
DyY3Tl2
Alex-ID
agm044981471
元素数
3
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
348.50
ų
晶胞参数 a
5.0830
Å
晶胞参数 b
6.8793
Å
晶胞参数 c
9.9663
Å
α 角
90.00
°
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
DyY3Tl2
Dy
2.00 · 16.7%
Y
6.00 · 50.0%
Tl
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0125
eV/atom
形成能
-0.2976
eV/atom
校正后总能量
-61.0227
eV
原始总能量
-61.0227
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
13.4554
总磁矩
0.0008
μB

其他信息

原型 ID

AB2C3_756_spg6

分解产物

Dy2(YTl)3 Y5Tl3 Dy

计算时间

2025-01-22 03:20:39

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: agm044981471).

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 agm044981471
data_agm044981471
_cell_length_a     5.08298
_cell_length_b     6.87929
_cell_length_c     9.96635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.49595
_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
  Dy1 Dy 0.00000 0.17634 0.31158 1.00000
  Dy2 Dy 0.00000 0.67634 0.68842 1.00000
  Y1 Y 0.00000 0.05601 0.95517 1.00000
  Y2 Y 0.50000 0.33921 0.81113 1.00000
  Y3 Y 0.00000 0.55601 0.04483 1.00000
  Y4 Y 0.50000 0.83921 0.18887 1.00000
  Y5 Y 0.50000 0.95888 0.54546 1.00000
  Y6 Y 0.50000 0.45888 0.45454 1.00000
  Tl1 Tl 0.50000 0.29908 0.13134 1.00000
  Tl2 Tl 0.00000 0.21619 0.63144 1.00000
  Tl3 Tl 0.50000 0.79908 0.86866 1.00000
  Tl4 Tl 0.00000 0.71619 0.36856 1.00000
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