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TbEr5Te6

Alexandria ALEX

Alex-ID: agm003677078 · 空间群: C2/m (#12)

基础信息

化学式
TbEr5Te6
Alex-ID
agm003677078
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
343.35
ų
晶胞参数 a
7.4862
Å
晶胞参数 b
7.4896
Å
晶胞参数 c
7.4979
Å
α 角
60.04
°
β 角
80.41
°
γ 角
70.52
°

组成

元素组成(原子分数)
组成信息
化学式
TbEr5Te6
Tb
1.00 · 8.3%
Er
5.00 · 41.7%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0390
eV/atom
形成能
-1.2273
eV/atom
校正后总能量
-61.0237
eV
原始总能量
-61.0237
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
5.6473
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_83_spg12

分解产物

ErTe TbTe

计算时间

2022-04-10 04:21:34.403664

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: agm003677078).

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 agm003677078
data_agm003677078
_cell_length_a     7.48616
_cell_length_b     7.48964
_cell_length_c     7.49790
_cell_angle_alpha  60.03645
_cell_angle_beta   80.41068
_cell_angle_gamma  70.51638
_cell_volume       343.35231
_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
  Er1 Er 0.50000 0.16122 0.67756 1.00000
  Er2 Er 0.00000 0.33381 0.33239 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.66619 0.66761 1.00000
  Er5 Er 0.50000 0.83878 0.32244 1.00000
  Te1 Te 0.74676 0.08404 0.33827 1.00000
  Te2 Te 0.25324 0.57768 0.33827 1.00000
  Te3 Te 0.24849 0.25487 1.00000 1.00000
  Te4 Te 0.75151 0.74513 0.00000 1.00000
  Te5 Te 0.74676 0.42232 0.66173 1.00000
  Te6 Te 0.25324 0.91596 0.66173 1.00000
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