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Tb3NdEr5

Alexandria ALEX

Alex-ID: agm005960666 · 空间群: C2/c (#15)

基础信息

化学式
Tb3NdEr5
Alex-ID
agm005960666
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
580.47
ų
晶胞参数 a
6.6747
Å
晶胞参数 b
12.0715
Å
晶胞参数 c
11.2785
Å
α 角
135.89
°
β 角
90.00
°
γ 角
106.05
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3NdEr5
Tb
6.00 · 33.3%
Nd
2.00 · 11.1%
Er
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1820
eV/atom
形成能
0.1765
eV/atom
校正后总能量
-79.7896
eV
原始总能量
-79.7896
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
27.2541
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_369_spg15

分解产物

Tb2NdEr6 Tb4NdEr Tb5Er4

计算时间

2023-08-01 14:45:36.602661

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: agm005960666).

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 agm005960666
data_agm005960666
_cell_length_a     6.67470
_cell_length_b     12.07147
_cell_length_c     11.27855
_cell_angle_alpha  135.89154
_cell_angle_beta   90.00000
_cell_angle_gamma  106.04939
_cell_volume       580.47010
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.38522 0.52285 0.37821 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.61478 0.47715 0.62179 1.00000
  Tb5 Tb 0.13763 0.52285 0.87821 1.00000
  Tb6 Tb 0.86237 0.47715 0.12179 1.00000
  Nd1 Nd 0.77251 0.00000 0.75000 1.00000
  Nd2 Nd 0.22749 0.00000 0.25000 1.00000
  Er1 Er 0.31887 0.00000 0.75000 1.00000
  Er2 Er 0.70174 0.64729 0.02231 1.00000
  Er3 Er 0.60373 0.21569 0.16989 1.00000
  Er4 Er 0.29826 0.35271 0.97769 1.00000
  Er5 Er 0.38804 0.78431 0.33011 1.00000
  Er6 Er 0.68113 0.00000 0.25000 1.00000
  Er7 Er 0.94556 0.64729 0.52231 1.00000
  Er8 Er 0.05444 0.35271 0.47769 1.00000
  Er9 Er 0.61196 0.21569 0.66989 1.00000
  Er10 Er 0.39627 0.78431 0.83011 1.00000
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