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Tb3ErTm8

Alexandria ALEX

Alex-ID: agm017709670 · 空间群: P1 (#1)

基础信息

化学式
Tb3ErTm8
Alex-ID
agm017709670
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
369.11
ų
晶胞参数 a
6.6063
Å
晶胞参数 b
7.1514
Å
晶胞参数 c
9.0578
Å
α 角
66.73
°
β 角
72.42
°
γ 角
74.29
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3ErTm8
Tb
3.00 · 25.0%
Er
1.00 · 8.3%
Tm
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0077
eV/atom
形成能
-0.0003
eV/atom
校正后总能量
-54.2352
eV
原始总能量
-54.2352
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
20.0614
总磁矩
-0.0052
μB

其他信息

原型 ID

AB3C8_355_spg1

分解产物

Tb5Tm4 ErTm5 TbTm5

计算时间

2025-01-19 10:44:36

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: agm017709670).

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 agm017709670
data_agm017709670
_cell_length_a     6.60632
_cell_length_b     7.15137
_cell_length_c     9.05777
_cell_angle_alpha  66.72767
_cell_angle_beta   72.42240
_cell_angle_gamma  74.29308
_cell_volume       369.11288
_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 0.05736 0.13737 0.19420 1.00000
  Tb2 Tb 0.28021 0.69051 0.47268 1.00000
  Tb3 Tb 0.94669 0.85697 0.80649 1.00000
  Er1 Er 0.72492 0.30305 0.52861 1.00000
  Tm1 Tm 0.61206 0.52532 0.13906 1.00000
  Tm2 Tm 0.05796 0.63617 0.19405 1.00000
  Tm3 Tm 0.61344 0.02514 0.13850 1.00000
  Tm4 Tm 0.72337 0.80274 0.52831 1.00000
  Tm5 Tm 0.28142 0.19205 0.47207 1.00000
  Tm6 Tm 0.39146 0.97008 0.86121 1.00000
  Tm7 Tm 0.39353 0.46853 0.86157 1.00000
  Tm8 Tm 0.94619 0.35832 0.80666 1.00000
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