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Tb2Dy2Ag

Alexandria ALEX

Alex-ID: agm003401367 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式
Tb2Dy2Ag
Alex-ID
agm003401367
元素数
3
位点数
10
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
309.73
ų
晶胞参数 a
5.0268
Å
晶胞参数 b
5.0268
Å
晶胞参数 c
12.7624
Å
α 角
101.36
°
β 角
101.36
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2Dy2Ag
Tb
4.00 · 40.0%
Dy
4.00 · 40.0%
Ag
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1712
eV/atom
形成能
0.0394
eV/atom
校正后总能量
-42.2532
eV
原始总能量
-42.2532
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
16.4942
总磁矩
3.0671
μB

其他信息

原型 ID

AB2C2_108_spg141

分解产物

TbDy4Ag5 TbDy5 Tb5Dy

计算时间

2022-02-09 16:59:04.989753

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: agm003401367).

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 agm003401367
data_agm003401367
_cell_length_a     5.02678
_cell_length_b     5.02678
_cell_length_c     12.76238
_cell_angle_alpha  101.35793
_cell_angle_beta   101.35793
_cell_angle_gamma  90.00000
_cell_volume       309.72696
_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 0.82333 0.82333 0.64665 1.00000
  Tb2 Tb 0.57333 0.07333 0.14665 1.00000
  Tb3 Tb 0.92667 0.42667 0.85335 1.00000
  Tb4 Tb 0.17667 0.17667 0.35335 1.00000
  Dy1 Dy 0.42516 0.92516 0.85032 1.00000
  Dy2 Dy 0.67516 0.67516 0.35032 1.00000
  Dy3 Dy 0.32484 0.32484 0.64968 1.00000
  Dy4 Dy 0.07484 0.57484 0.14968 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
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