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Tb2Ho3Er2

Alexandria ALEX

Alex-ID: agm009596199 · 空间群: P-1 (#2)

基础信息

化学式
Tb2Ho3Er2
Alex-ID
agm009596199
元素数
3
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
216.17
ų
晶胞参数 a
6.1000
Å
晶胞参数 b
6.1014
Å
晶胞参数 c
6.1003
Å
α 角
99.62
°
β 角
99.62
°
γ 角
99.68
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Ho3Er2
Tb
2.00 · 28.6%
Ho
3.00 · 42.9%
Er
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0284
eV/atom
形成能
0.0232
eV/atom
校正后总能量
-31.9638
eV
原始总能量
-31.9638
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
10.8974
总磁矩
-0.0005
μB

其他信息

原型 ID

A2B2C3_495_spg65

分解产物

Tb2Ho5Er2 HoEr5 Tb2Ho

计算时间

2024-05-10 17:43:53.209823

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: agm009596199).

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 agm009596199
data_agm009596199
_cell_length_a     6.10001
_cell_length_b     6.10142
_cell_length_c     6.10034
_cell_angle_alpha  99.62487
_cell_angle_beta   99.62377
_cell_angle_gamma  99.67616
_cell_volume       216.16621
_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 0.28572 0.57100 0.14328 1.00000
  Tb2 Tb 0.71428 0.42900 0.85672 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.42804 0.85755 0.71430 1.00000
  Ho3 Ho 0.57196 0.14245 0.28570 1.00000
  Er1 Er 0.85715 0.71449 0.42865 1.00000
  Er2 Er 0.14285 0.28551 0.57135 1.00000
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