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Tb3Nd4Ho3

Alexandria ALEX

Alex-ID: agm005689752 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
Tb3Nd4Ho3
Alex-ID
agm005689752
元素数
3
位点数
10
空间群
Amm2 (#38)
晶系
orthorhombic
体积
333.25
ų
晶胞参数 a
3.8210
Å
晶胞参数 b
9.3388
Å
晶胞参数 c
9.3388
Å
α 角
89.92
°
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
Tb3Nd4Ho3
Tb
3.00 · 30.0%
Nd
4.00 · 40.0%
Ho
3.00 · 30.0%

能量与稳定性

凸包上方能量
0.1115
eV/atom
形成能
0.1043
eV/atom
校正后总能量
-45.6794
eV
原始总能量
-45.6794
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0131
eV
费米能级态密度
8.9241
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C4_6_spg38

分解产物

TbNdHo4 Tb2Ho Tb2Nd3Ho

计算时间

2023-06-29 08:44:24.894833

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: agm005689752).

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 agm005689752
data_agm005689752
_cell_length_a     3.82102
_cell_length_b     9.33884
_cell_length_c     9.33884
_cell_angle_alpha  89.91880
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.24598
_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 0.50109 0.00074 1.00000
  Tb2 Tb 0.00000 0.99926 0.49891 1.00000
  Tb3 Tb 0.50000 0.16839 0.83161 1.00000
  Nd1 Nd 0.00000 0.63065 0.36935 1.00000
  Nd2 Nd 0.00000 0.36939 0.63061 1.00000
  Nd3 Nd 0.00000 0.86875 0.86921 1.00000
  Nd4 Nd 0.00000 0.13079 0.13125 1.00000
  Ho1 Ho 0.50000 0.83149 0.16851 1.00000
  Ho2 Ho 0.50000 0.33163 0.33144 1.00000
  Ho3 Ho 0.50000 0.66856 0.66837 1.00000
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