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Tb5(ErTm)2

Alexandria ALEX

Alex-ID: agm009019559 · 空间群: C2/m (#12)

基础信息

化学式
Tb5(ErTm)2
Alex-ID
agm009019559
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
279.12
ų
晶胞参数 a
9.4112
Å
晶胞参数 b
9.4112
Å
晶胞参数 c
9.4462
Å
α 角
64.69
°
β 角
64.69
°
γ 角
21.75
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5(ErTm)2
Tb
5.00 · 55.6%
Er
2.00 · 22.2%
Tm
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0010
eV/atom
形成能
-0.0046
eV/atom
校正后总能量
-41.2716
eV
原始总能量
-41.2716
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
11.2055
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_496_spg12

分解产物

Tb5Er ErTm5 Tb3(Er2Tm)2

计算时间

2024-05-10 17:53:34.192649

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: agm009019559).

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 agm009019559
data_agm009019559
_cell_length_a     9.41122
_cell_length_b     9.41122
_cell_length_c     9.44622
_cell_angle_alpha  64.69419
_cell_angle_beta   64.69419
_cell_angle_gamma  21.75020
_cell_volume       279.12395
_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 0.66658 0.66658 0.99815 1.00000
  Tb2 Tb 0.33342 0.33342 0.00185 1.00000
  Tb3 Tb 0.85207 0.85207 0.66514 1.00000
  Tb4 Tb 0.14793 0.14793 0.33486 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.48093 0.48093 0.33374 1.00000
  Er2 Er 0.51907 0.51907 0.66626 1.00000
  Tm1 Tm 0.81452 0.81452 0.33546 1.00000
  Tm2 Tm 0.18548 0.18548 0.66454 1.00000
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