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Tb2(ErSn)3

Alexandria ALEX

Alex-ID: agm009773082 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Tb2(ErSn)3
Alex-ID
agm009773082
元素数
3
位点数
16
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
452.37
ų
晶胞参数 a
8.9299
Å
晶胞参数 b
8.9299
Å
晶胞参数 c
6.5504
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2(ErSn)3
Tb
4.00 · 25.0%
Er
6.00 · 37.5%
Sn
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0134
eV/atom
形成能
-0.7087
eV/atom
校正后总能量
-81.2633
eV
原始总能量
-81.2633
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
8.4220
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_157_spg193

分解产物

Er5Sn3 Tb3Er2Sn3

计算时间

2024-04-10 19:13:44.588583

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: agm009773082).

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 agm009773082
data_agm009773082
_cell_length_a     8.92992
_cell_length_b     8.92992
_cell_length_c     6.55036
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       452.36683
_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 0.33333 0.66667 0.00000 1.00000
  Tb2 Tb 0.66667 0.33333 0.50000 1.00000
  Tb3 Tb 0.66667 0.33333 0.00000 1.00000
  Tb4 Tb 0.33333 0.66667 0.50000 1.00000
  Er1 Er 0.23697 0.23697 0.25000 1.00000
  Er2 Er 0.76303 0.00000 0.25000 1.00000
  Er3 Er 0.00000 0.76303 0.25000 1.00000
  Er4 Er 0.76303 0.76303 0.75000 1.00000
  Er5 Er 0.23697 0.00000 0.75000 1.00000
  Er6 Er 0.00000 0.23697 0.75000 1.00000
  Sn1 Sn 0.60627 0.60627 0.25000 1.00000
  Sn2 Sn 0.39373 0.00000 0.25000 1.00000
  Sn3 Sn 0.00000 0.39373 0.25000 1.00000
  Sn4 Sn 0.39373 0.39373 0.75000 1.00000
  Sn5 Sn 0.60627 0.00000 0.75000 1.00000
  Sn6 Sn 0.00000 0.60627 0.75000 1.00000
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