导航

HEAS Data Platform · 材料科学计算数据库

TbHo2Er5

Alexandria ALEX

Alex-ID: agm015462369 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
TbHo2Er5
Alex-ID
agm015462369
元素数
3
位点数
32
空间群
Pbam (#55)
晶系
orthorhombic
体积
977.25
ų
晶胞参数 a
7.0579
Å
晶胞参数 b
11.3563
Å
晶胞参数 c
12.1925
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TbHo2Er5
Tb
4.00 · 12.5%
Ho
8.00 · 25.0%
Er
20.00 · 62.5%

能量与稳定性

凸包上方能量
0.0122
eV/atom
形成能
0.0065
eV/atom
校正后总能量
-146.2055
eV
原始总能量
-146.2055
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
43.7337
总磁矩
0.0024
μB

其他信息

原型 ID

AB2C5_987_spg55

分解产物

Tb2Ho5Er2 HoEr5 Tb2Ho

计算时间

2024-12-04 16:14:22

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: agm015462369).

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 agm015462369
data_agm015462369
_cell_length_a     7.05788
_cell_length_b     11.35632
_cell_length_c     12.19249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       977.24740
_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 0.00000 0.24996 0.08298 1.00000
  Tb2 Tb 0.00000 0.75004 0.91702 1.00000
  Tb3 Tb 0.00000 0.74996 0.41702 1.00000
  Tb4 Tb 0.00000 0.25004 0.58298 1.00000
  Ho1 Ho 0.50000 0.25020 0.58361 1.00000
  Ho2 Ho 0.50000 0.74980 0.41639 1.00000
  Ho3 Ho 0.50000 0.75020 0.91639 1.00000
  Ho4 Ho 0.50000 0.24980 0.08361 1.00000
  Ho5 Ho 0.25045 0.00000 0.50000 1.00000
  Ho6 Ho 0.74955 0.50000 0.00000 1.00000
  Ho7 Ho 0.74955 0.00000 0.50000 1.00000
  Ho8 Ho 0.25045 0.50000 0.00000 1.00000
  Er1 Er 0.25033 0.25015 0.33334 1.00000
  Er2 Er 0.25033 0.74985 0.66666 1.00000
  Er3 Er 0.74967 0.75015 0.16666 1.00000
  Er4 Er 0.74967 0.24985 0.83334 1.00000
  Er5 Er 0.74967 0.74985 0.66666 1.00000
  Er6 Er 0.74967 0.25015 0.33334 1.00000
  Er7 Er 0.25033 0.24985 0.83334 1.00000
  Er8 Er 0.25033 0.75015 0.16666 1.00000
  Er9 Er 0.00000 0.50022 0.25013 1.00000
  Er10 Er 0.00000 0.49978 0.74987 1.00000
  Er11 Er 0.00000 0.00022 0.24987 1.00000
  Er12 Er 0.00000 0.99978 0.75013 1.00000
  Er13 Er 0.50000 0.50012 0.25005 1.00000
  Er14 Er 0.50000 0.49988 0.74995 1.00000
  Er15 Er 0.50000 0.00012 0.24995 1.00000
  Er16 Er 0.50000 0.99988 0.75005 1.00000
  Er17 Er 0.25050 0.50000 0.50000 1.00000
  Er18 Er 0.74950 0.00000 0.00000 1.00000
  Er19 Er 0.74950 0.50000 0.50000 1.00000
  Er20 Er 0.25050 0.00000 0.00000 1.00000
获取直接链接