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TbHo3Zn

Alexandria ALEX

Alex-ID: agm005773262 · 空间群: C2/m (#12)

基础信息

化学式
TbHo3Zn
Alex-ID
agm005773262
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
279.26
ų
晶胞参数 a
3.6133
Å
晶胞参数 b
5.3559
Å
晶胞参数 c
14.5433
Å
α 角
89.64
°
β 角
97.14
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbHo3Zn
Tb
2.00 · 20.0%
Ho
6.00 · 60.0%
Zn
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0226
eV/atom
形成能
-0.1179
eV/atom
校正后总能量
-40.4709
eV
原始总能量
-40.4709
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0161
eV
费米能级态密度
11.3717
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_6235_spg63

分解产物

Tb2Ho7 Ho2Zn Tb2Ho

计算时间

2023-07-06 09:02:12.122726

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: agm005773262).

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 agm005773262
data_agm005773262
_cell_length_a     3.61327
_cell_length_b     5.35587
_cell_length_c     14.54326
_cell_angle_alpha  89.64139
_cell_angle_beta   97.13599
_cell_angle_gamma  90.00000
_cell_volume       279.25838
_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 0.73179 0.75084 0.46357 1.00000
  Tb2 Tb 0.26821 0.24916 0.53643 1.00000
  Ho1 Ho 0.04512 0.26128 0.09024 1.00000
  Ho2 Ho 0.95488 0.73872 0.90976 1.00000
  Ho3 Ho 0.34226 0.74670 0.68451 1.00000
  Ho4 Ho 0.65774 0.25330 0.31549 1.00000
  Ho5 Ho 0.12306 0.75546 0.24611 1.00000
  Ho6 Ho 0.87694 0.24454 0.75389 1.00000
  Zn1 Zn 0.53954 0.77170 0.07908 1.00000
  Zn2 Zn 0.46046 0.22830 0.92092 1.00000
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