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Tb4Y5Er3

Alexandria ALEX

Alex-ID: agm005695212 · 空间群: C2/m (#12)

基础信息

化学式
Tb4Y5Er3
Alex-ID
agm005695212
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
392.07
ų
晶胞参数 a
9.6516
Å
晶胞参数 b
9.6516
Å
晶胞参数 c
14.5147
Å
α 角
34.39
°
β 角
34.39
°
γ 角
35.51
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4Y5Er3
Tb
4.00 · 33.3%
Y
5.00 · 41.7%
Er
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.2426
eV/atom
形成能
0.2370
eV/atom
校正后总能量
-61.6895
eV
原始总能量
-61.6895
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
19.1448
总磁矩
0.7809
μB

其他信息

原型 ID

A3B4C5_46_spg12

分解产物

Tb3(YEr2)2 Tb5Y Y5Er

计算时间

2023-07-01 13:23:51.980515

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: agm005695212).

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 agm005695212
data_agm005695212
_cell_length_a     9.65157
_cell_length_b     9.65157
_cell_length_c     14.51468
_cell_angle_alpha  34.39277
_cell_angle_beta   34.39277
_cell_angle_gamma  35.50644
_cell_volume       392.06798
_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 0.97675 0.97675 0.31491 1.00000
  Tb2 Tb 0.87499 0.87499 0.05109 1.00000
  Tb3 Tb 0.12501 0.12501 0.94891 1.00000
  Tb4 Tb 0.02325 0.02325 0.68509 1.00000
  Y1 Y 0.35693 0.35693 0.22335 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.66677 0.66677 0.04469 1.00000
  Y4 Y 0.33323 0.33323 0.95531 1.00000
  Y5 Y 0.64307 0.64307 0.77665 1.00000
  Er1 Er 0.71378 0.71378 0.46031 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.28622 0.28622 0.53969 1.00000
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