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Tb3(DyEr2)4

Alexandria ALEX

Alex-ID: agm005707313 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb3(DyEr2)4
Alex-ID
agm005707313
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
474.59
ų
晶胞参数 a
6.8650
Å
晶胞参数 b
6.8650
Å
晶胞参数 c
12.2852
Å
α 角
73.78
°
β 角
73.78
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3(DyEr2)4
Tb
3.00 · 20.0%
Dy
4.00 · 26.7%
Er
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1506
eV/atom
形成能
0.1449
eV/atom
校正后总能量
-66.6406
eV
原始总能量
-66.6406
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
22.0462
总磁矩
0.0031
μB

其他信息

原型 ID

A3B4C8_75_spg166

分解产物

Tb(DyEr3)2 Tb2DyEr6 TbDy5

计算时间

2023-06-29 19:39:33.082266

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: agm005707313).

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 agm005707313
data_agm005707313
_cell_length_a     6.86496
_cell_length_b     6.86496
_cell_length_c     12.28522
_cell_angle_alpha  73.77546
_cell_angle_beta   73.77545
_cell_angle_gamma  59.99994
_cell_volume       474.59438
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.33643 0.33643 0.99069 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.66357 0.66357 0.00931 1.00000
  Er1 Er 0.24538 0.24538 0.26387 1.00000
  Er2 Er 0.24836 0.75054 0.25056 1.00000
  Er3 Er 0.75054 0.75054 0.25056 1.00000
  Er4 Er 0.75054 0.24836 0.25056 1.00000
  Er5 Er 0.75462 0.75462 0.73613 1.00000
  Er6 Er 0.75164 0.24946 0.74944 1.00000
  Er7 Er 0.24946 0.24946 0.74944 1.00000
  Er8 Er 0.24946 0.75164 0.74944 1.00000
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