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Tb2Dy2Er5

Alexandria ALEX

Alex-ID: agm009690109 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Dy2Er5
Alex-ID
agm009690109
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
276.90
ų
晶胞参数 a
3.5165
Å
晶胞参数 b
6.0900
Å
晶胞参数 c
13.6340
Å
α 角
89.92
°
β 角
97.54
°
γ 角
73.22
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Dy2Er5
Tb
2.00 · 22.2%
Dy
2.00 · 22.2%
Er
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0265
eV/atom
形成能
0.0207
eV/atom
校正后总能量
-41.0999
eV
原始总能量
-41.0999
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
12.0043
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B2C5_1170_spg12

分解产物

Tb2DyEr6 TbDy5 Tb5Dy

计算时间

2024-05-15 19:22:52.098351

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: agm009690109).

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 agm009690109
data_agm009690109
_cell_length_a     3.51655
_cell_length_b     6.09004
_cell_length_c     13.63403
_cell_angle_alpha  89.91556
_cell_angle_beta   97.53570
_cell_angle_gamma  73.21830
_cell_volume       276.89733
_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 0.66657 0.88836 0.22189 1.00000
  Tb2 Tb 0.33343 0.11164 0.77811 1.00000
  Dy1 Dy 0.00055 0.66623 0.66659 1.00000
  Dy2 Dy 0.99945 0.33377 0.33341 1.00000
  Er1 Er 0.66656 0.22196 0.55533 1.00000
  Er2 Er 0.33344 0.77804 0.44467 1.00000
  Er3 Er 0.66709 0.55601 0.88950 1.00000
  Er4 Er 0.33291 0.44399 0.11050 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
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