导航

HEAS Data Platform · 材料科学计算数据库

Tb2Ho5ZnNi2

Alexandria ALEX

Alex-ID: agm030624176 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Tb2Ho5ZnNi2
Alex-ID
agm030624176
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
499.15
ų
晶胞参数 a
11.7936
Å
晶胞参数 b
11.7936
Å
晶胞参数 c
3.5888
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
Tb2Ho5ZnNi2
Tb
4.00 · 20.0%
Ho
10.00 · 50.0%
Zn
2.00 · 10.0%
Ni
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0029
eV/atom
形成能
-0.2670
eV/atom
校正后总能量
-95.3468
eV
原始总能量
-95.3468
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
26.1318
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C2D5_81_spg14

分解产物

TbHo2Ni Tb3HoZn4 Ho3Ni

计算时间

2024-12-08 18:50:30

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: agm030624176).

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 agm030624176
data_agm030624176
_cell_length_a     11.79358
_cell_length_b     11.79358
_cell_length_c     3.58876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       499.15498
_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 0.81707 0.31707 0.00000 1.00000
  Tb2 Tb 0.18293 0.68293 0.00000 1.00000
  Tb3 Tb 0.31707 0.18293 0.00000 1.00000
  Tb4 Tb 0.68293 0.81707 0.00000 1.00000
  Ho1 Ho 0.29472 0.44225 0.50000 1.00000
  Ho2 Ho 0.70528 0.55775 0.50000 1.00000
  Ho3 Ho 0.44225 0.70528 0.50000 1.00000
  Ho4 Ho 0.79472 0.05775 0.50000 1.00000
  Ho5 Ho 0.55775 0.29472 0.50000 1.00000
  Ho6 Ho 0.20528 0.94225 0.50000 1.00000
  Ho7 Ho 0.94225 0.79472 0.50000 1.00000
  Ho8 Ho 0.05775 0.20528 0.50000 1.00000
  Ho9 Ho 0.00000 0.50000 0.50000 1.00000
  Ho10 Ho 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.36853 0.86853 0.00000 1.00000
  Ni2 Ni 0.63147 0.13147 0.00000 1.00000
  Ni3 Ni 0.86853 0.63147 0.00000 1.00000
  Ni4 Ni 0.13147 0.36853 0.00000 1.00000
获取直接链接