导航

HEAS Data Platform · 材料科学计算数据库

TbDy2Tl3

Alexandria ALEX

Alex-ID: agm017752469 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
TbDy2Tl3
Alex-ID
agm017752469
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
329.27
ų
晶胞参数 a
9.3272
Å
晶胞参数 b
9.3272
Å
晶胞参数 c
9.3272
Å
α 角
146.39
°
β 角
132.29
°
γ 角
59.62
°

组成

元素组成（原子分数）
组成信息
化学式
TbDy2Tl3
Tb
2.00 · 16.7%
Dy
4.00 · 33.3%
Tl
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0062
eV/atom
形成能
-0.3424
eV/atom
校正后总能量
-45.9861
eV
原始总能量
-45.9861
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
11.2588
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

TbDy2Tl3

计算时间

2025-01-07 03:57:27

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: agm017752469).

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 agm017752469
data_agm017752469
_cell_length_a     9.32720
_cell_length_b     9.32720
_cell_length_c     9.32720
_cell_angle_alpha  146.39216
_cell_angle_beta   132.29107
_cell_angle_gamma  59.61933
_cell_volume       329.26540
_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 0.58288 0.33288 0.25000 1.00000
  Tb2 Tb 0.41712 0.66712 0.75000 1.00000
  Dy1 Dy 0.91643 0.66643 0.25000 1.00000
  Dy2 Dy 0.25068 0.00068 0.25000 1.00000
  Dy3 Dy 0.08357 0.33357 0.75000 1.00000
  Dy4 Dy 0.74932 0.99932 0.75000 1.00000
  Tl1 Tl 0.66822 0.16634 0.50189 1.00000
  Tl2 Tl 0.83555 0.83366 0.00189 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  Tl4 Tl 0.33178 0.83366 0.49811 1.00000
  Tl5 Tl 0.50000 0.50000 0.00000 1.00000
  Tl6 Tl 0.16445 0.16634 0.99811 1.00000
获取直接链接