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Tb5Ho5Er2

Alexandria ALEX

Alex-ID: agm003374922 · 空间群: C2/m (#12)

基础信息

化学式
Tb5Ho5Er2
Alex-ID
agm003374922
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
372.44
ų
晶胞参数 a
4.9922
Å
晶胞参数 b
7.8857
Å
晶胞参数 c
11.1495
Å
α 角
115.09
°
β 角
90.00
°
γ 角
108.45
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5Ho5Er2
Tb
5.00 · 41.7%
Ho
5.00 · 41.7%
Er
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0240
eV/atom
形成能
0.0188
eV/atom
校正后总能量
-54.9539
eV
原始总能量
-54.9539
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
15.2590
总磁矩
0.0001
μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

Tb2Ho5Er2 HoEr5 Tb2Ho

计算时间

2022-02-08 21:55:44.448095

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: agm003374922).

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 agm003374922
data_agm003374922
_cell_length_a     4.99217
_cell_length_b     7.88572
_cell_length_c     11.14953
_cell_angle_alpha  115.08961
_cell_angle_beta   90.00000
_cell_angle_gamma  108.45332
_cell_volume       372.43780
_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 0.00000 0.50000 1.00000
  Tb2 Tb 0.66637 0.33274 0.99968 1.00000
  Tb3 Tb 0.58329 0.16657 0.25002 1.00000
  Tb4 Tb 0.41671 0.83343 0.74998 1.00000
  Tb5 Tb 0.33363 0.66726 0.00032 1.00000
  Ho1 Ho 0.16698 0.33397 0.50036 1.00000
  Ho2 Ho 0.74940 0.49880 0.74918 1.00000
  Ho3 Ho 0.25060 0.50120 0.25082 1.00000
  Ho4 Ho 0.83302 0.66603 0.49964 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.08346 0.16692 0.74977 1.00000
  Er2 Er 0.91654 0.83308 0.25023 1.00000
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