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Tb(ErCu2)2

Alexandria ALEX

Alex-ID: agm006009840 · 空间群: I4/mmm (#139)

基础信息

化学式
Tb(ErCu2)2
Alex-ID
agm006009840
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
144.29
ų
晶胞参数 a
5.2174
Å
晶胞参数 b
5.2173
Å
晶胞参数 c
6.4583
Å
α 角
113.82
°
β 角
113.82
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb(ErCu2)2
Tb
1.00 · 14.3%
Cu
4.00 · 57.1%
Er
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.2634
eV/atom
形成能
0.0220
eV/atom
校正后总能量
-30.2434
eV
原始总能量
-30.2434
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
5.3868
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_2702_spg139

分解产物

ErCu2 ErCu TbCu

计算时间

2023-09-16 06:28:27

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: agm006009840).

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 agm006009840
data_agm006009840
_cell_length_a     5.21735
_cell_length_b     5.21735
_cell_length_c     6.45829
_cell_angle_alpha  113.82388
_cell_angle_beta   113.82387
_cell_angle_gamma  89.99999
_cell_volume       144.29345
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.37621 0.87621 0.75242 1.00000
  Cu2 Cu 0.87621 0.37621 0.75242 1.00000
  Cu3 Cu 0.62379 0.12379 0.24758 1.00000
  Cu4 Cu 0.12379 0.62379 0.24758 1.00000
  Er1 Er 0.70078 0.70078 0.40156 1.00000
  Er2 Er 0.29922 0.29922 0.59844 1.00000
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