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Tb5Y5Er2

Alexandria ALEX

Alex-ID: agm005648281 · 空间群: C2/m (#12)

基础信息

化学式
Tb5Y5Er2
Alex-ID
agm005648281
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
391.16
ų
晶胞参数 a
6.0352
Å
晶胞参数 b
6.0367
Å
晶胞参数 c
14.3870
Å
α 角
102.22
°
β 角
86.54
°
γ 角
129.88
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5Y5Er2
Tb
5.00 · 41.7%
Y
5.00 · 41.7%
Er
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1764
eV/atom
形成能
0.1709
eV/atom
校正后总能量
-62.5514
eV
原始总能量
-62.5514
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
17.9832
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_60_spg166

分解产物

Tb3(YEr2)2 Tb5Y Y5Er

计算时间

2023-06-20 17:11:45.503723

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: agm005648281).

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 agm005648281
data_agm005648281
_cell_length_a     6.03522
_cell_length_b     6.03665
_cell_length_c     14.38704
_cell_angle_alpha  102.21715
_cell_angle_beta   86.53869
_cell_angle_gamma  129.87561
_cell_volume       391.16123
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.72293 0.35399 0.07694 1.00000
  Tb3 Tb 0.84194 0.48966 0.33117 1.00000
  Tb4 Tb 0.15806 0.51034 0.66883 1.00000
  Tb5 Tb 0.27707 0.64601 0.92306 1.00000
  Y1 Y 0.17331 0.25821 0.43185 1.00000
  Y2 Y 0.54239 0.26219 0.80521 1.00000
  Y3 Y 0.45761 0.73781 0.19479 1.00000
  Y4 Y 0.82669 0.74179 0.56815 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.84059 0.94799 0.78910 1.00000
  Er2 Er 0.15941 0.05201 0.21090 1.00000
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