导航

HEAS Data Platform · 材料科学计算数据库

Tb3Ho4Er5

Alexandria ALEX

Alex-ID: agm003383754 · 空间群: C2/m (#12)

基础信息

化学式
Tb3Ho4Er5
Alex-ID
agm003383754
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
379.06
ų
晶胞参数 a
5.8193
Å
晶胞参数 b
8.4362
Å
晶胞参数 c
9.5350
Å
α 角
105.86
°
β 角
72.23
°
γ 角
69.82
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Ho4Er5
Tb
3.00 · 25.0%
Ho
4.00 · 33.3%
Er
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.2536
eV/atom
形成能
0.2482
eV/atom
校正后总能量
-52.0474
eV
原始总能量
-52.0474
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
19.1616
总磁矩
0.4464
μB

其他信息

原型 ID

A3B4C5_46_spg12

分解产物

Tb2Ho5Er2 HoEr5 Tb2Ho

计算时间

2022-02-12 08:25:32.044443

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: agm003383754).

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 agm003383754
data_agm003383754
_cell_length_a     5.81934
_cell_length_b     8.43624
_cell_length_c     9.53497
_cell_angle_alpha  105.85818
_cell_angle_beta   72.23234
_cell_angle_gamma  69.82423
_cell_volume       379.05770
_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 0.52309 0.68579 0.26804 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.47691 0.31421 0.73196 1.00000
  Ho1 Ho 0.85959 0.22154 0.05927 1.00000
  Ho2 Ho 0.16624 0.04608 0.62144 1.00000
  Ho3 Ho 0.83376 0.95392 0.37856 1.00000
  Ho4 Ho 0.14041 0.77846 0.94073 1.00000
  Er1 Er 0.62551 0.94778 0.80120 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.21401 0.45880 0.11318 1.00000
  Er4 Er 0.78599 0.54120 0.88682 1.00000
  Er5 Er 0.37449 0.05222 0.19880 1.00000
获取直接链接