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Tb3Er9Tm2

Alexandria ALEX

Alex-ID: agm012109158 · 空间群: P1 (#1)

基础信息

化学式
Tb3Er9Tm2
Alex-ID
agm012109158
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
426.80
ų
晶胞参数 a
6.0670
Å
晶胞参数 b
9.9133
Å
晶胞参数 c
9.2871
Å
α 角
57.72
°
β 角
70.92
°
γ 角
65.92
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Er9Tm2
Tb
3.00 · 21.4%
Er
9.00 · 64.3%
Tm
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0292
eV/atom
形成能
0.0223
eV/atom
校正后总能量
-63.5937
eV
原始总能量
-63.5937
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
18.5096
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_1600_spg1

分解产物

Tb5Er4 Tb3(Er2Tm)2 Er5Tm

计算时间

2024-07-13 23:45:16.748120

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: agm012109158).

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 agm012109158
data_agm012109158
_cell_length_a     6.06696
_cell_length_b     9.91329
_cell_length_c     9.28706
_cell_angle_alpha  57.71930
_cell_angle_beta   70.91935
_cell_angle_gamma  65.91617
_cell_volume       426.80212
_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 0.91301 0.00273 0.37470 1.00000
  Tb2 Tb 0.48281 0.28935 0.51780 1.00000
  Tb3 Tb 0.19790 0.64645 0.94607 1.00000
  Er1 Er 0.05506 0.57469 0.66057 1.00000
  Er2 Er 0.34100 0.71809 0.23165 1.00000
  Er3 Er 0.34119 0.21734 0.23146 1.00000
  Er4 Er 0.19799 0.14589 0.94635 1.00000
  Er5 Er 0.05519 0.07440 0.66116 1.00000
  Er6 Er 0.76957 0.43198 0.08864 1.00000
  Er7 Er 0.91184 0.50374 0.37496 1.00000
  Er8 Er 0.62652 0.86034 0.80391 1.00000
  Er9 Er 0.62720 0.36024 0.80324 1.00000
  Tm1 Tm 0.48400 0.78897 0.51715 1.00000
  Tm2 Tm 0.76892 0.93192 0.08928 1.00000
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