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TbHo5Er2

Alexandria ALEX

Alex-ID: agm017641219 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
TbHo5Er2
Alex-ID
agm017641219
元素数
3
位点数
32
空间群
Pbam (#55)
晶系
orthorhombic
体积
982.22
ų
晶胞参数 a
7.0678
Å
晶胞参数 b
11.3759
Å
晶胞参数 c
12.2163
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
TbHo5Er2
Tb
4.00 · 12.5%
Ho
20.00 · 62.5%
Er
8.00 · 25.0%

能量与稳定性

凸包上方能量
0.0092
eV/atom
形成能
0.0049
eV/atom
校正后总能量
-146.4464
eV
原始总能量
-146.4464
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0091
eV
费米能级态密度
42.7739
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_390_spg14

分解产物

Tb2Ho5Er2 Ho7Er2 HoEr5

计算时间

2025-01-16 08:40:31

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: agm017641219).

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 agm017641219
data_agm017641219
_cell_length_a     7.06778
_cell_length_b     11.37592
_cell_length_c     12.21627
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       982.21938
_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 0.50000 0.99996 0.25010 1.00000
  Tb2 Tb 0.50000 0.00004 0.74990 1.00000
  Tb3 Tb 0.50000 0.50004 0.75010 1.00000
  Tb4 Tb 0.50000 0.49996 0.24990 1.00000
  Ho1 Ho 0.24931 0.24995 0.16664 1.00000
  Ho2 Ho 0.24931 0.75005 0.83336 1.00000
  Ho3 Ho 0.75069 0.25005 0.66664 1.00000
  Ho4 Ho 0.75069 0.74995 0.33336 1.00000
  Ho5 Ho 0.75069 0.75005 0.83336 1.00000
  Ho6 Ho 0.75069 0.24995 0.16664 1.00000
  Ho7 Ho 0.24931 0.74995 0.33336 1.00000
  Ho8 Ho 0.24931 0.25005 0.66664 1.00000
  Ho9 Ho 0.50000 0.24978 0.41697 1.00000
  Ho10 Ho 0.50000 0.75022 0.58303 1.00000
  Ho11 Ho 0.50000 0.25022 0.91697 1.00000
  Ho12 Ho 0.50000 0.74978 0.08303 1.00000
  Ho13 Ho 0.00000 0.24976 0.41634 1.00000
  Ho14 Ho 0.00000 0.75024 0.58366 1.00000
  Ho15 Ho 0.00000 0.25024 0.91634 1.00000
  Ho16 Ho 0.00000 0.74976 0.08366 1.00000
  Ho17 Ho 0.24956 0.50000 0.50000 1.00000
  Ho18 Ho 0.75044 0.00000 0.00000 1.00000
  Ho19 Ho 0.75044 0.50000 0.50000 1.00000
  Ho20 Ho 0.24956 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.49994 0.24982 1.00000
  Er2 Er 0.00000 0.50006 0.75018 1.00000
  Er3 Er 0.00000 0.00006 0.74982 1.00000
  Er4 Er 0.00000 0.99994 0.25018 1.00000
  Er5 Er 0.24957 0.50000 0.00000 1.00000
  Er6 Er 0.75043 0.00000 0.50000 1.00000
  Er7 Er 0.75043 0.50000 0.00000 1.00000
  Er8 Er 0.24957 0.00000 0.50000 1.00000
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