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Tb2Er5Tm2

Alexandria ALEX

Alex-ID: agm009799596 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Er5Tm2
Alex-ID
agm009799596
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
275.24
ų
晶胞参数 a
3.5410
Å
晶胞参数 b
9.3638
Å
晶胞参数 c
9.3881
Å
α 角
115.28
°
β 角
89.99
°
γ 角
100.90
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Er5Tm2
Tb
2.00 · 22.2%
Er
5.00 · 55.6%
Tm
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0094
eV/atom
形成能
0.0021
eV/atom
校正后总能量
-41.0030
eV
原始总能量
-41.0030
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
12.0575
总磁矩
0.0002
μB

其他信息

原型 ID

A2B2C5_1220_spg2

分解产物

Er2Tm Tb3(Er2Tm)2 Er5Tm

计算时间

2025-02-28 21:14:22

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: agm009799596).

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 agm009799596
data_agm009799596
_cell_length_a     3.54099
_cell_length_b     9.36383
_cell_length_c     9.38810
_cell_angle_alpha  115.28188
_cell_angle_beta   89.99112
_cell_angle_gamma  100.90442
_cell_volume       275.24368
_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 0.51902 0.03818 0.33450 1.00000
  Tb2 Tb 0.48098 0.96182 0.66550 1.00000
  Er1 Er 0.66724 0.33445 0.00094 1.00000
  Er2 Er 0.33276 0.66555 0.99906 1.00000
  Er3 Er 0.81435 0.62867 0.66560 1.00000
  Er4 Er 0.18565 0.37133 0.33440 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.85129 0.70253 0.33280 1.00000
  Tm2 Tm 0.14871 0.29747 0.66720 1.00000
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