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Tb4Er3Al4

Alexandria ALEX

Alex-ID: agm003379883 · 空间群: Immm (#71)

基础信息

化学式
Tb4Er3Al4
Alex-ID
agm003379883
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
292.16
ų
晶胞参数 a
5.1248
Å
晶胞参数 b
6.6690
Å
晶胞参数 c
9.5268
Å
α 角
110.49
°
β 角
105.60
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4Er3Al4
Tb
4.00 · 36.4%
Er
3.00 · 27.3%
Al
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1508
eV/atom
形成能
-0.1647
eV/atom
校正后总能量
-49.0122
eV
原始总能量
-49.0122
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
10.9466
总磁矩
0.0001
μB

其他信息

原型 ID

A3B4C4_53_spg71

分解产物

TbErAl TbAl

计算时间

2022-02-09 01:19:20.350037

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: agm003379883).

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 agm003379883
data_agm003379883
_cell_length_a     5.12483
_cell_length_b     6.66899
_cell_length_c     9.52678
_cell_angle_alpha  110.48811
_cell_angle_beta   105.60298
_cell_angle_gamma  90.00000
_cell_volume       292.16142
_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 0.32014 0.08292 0.64028 1.00000
  Tb2 Tb 0.67986 0.44263 0.35972 1.00000
  Tb3 Tb 0.67986 0.91708 0.35972 1.00000
  Tb4 Tb 0.32014 0.55737 0.64028 1.00000
  Er1 Er 0.09731 0.09731 0.19463 1.00000
  Er2 Er 0.90269 0.90269 0.80537 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.17040 0.67041 0.34081 1.00000
  Al2 Al 0.82960 0.32959 0.65919 1.00000
  Al3 Al 0.50000 0.79452 0.00000 1.00000
  Al4 Al 0.50000 0.20548 1.00000 1.00000
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