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Tb3Nd5Ho

Alexandria ALEX

Alex-ID: agm005960862 · 空间群: C2/c (#15)

基础信息

化学式
Tb3Nd5Ho
Alex-ID
agm005960862
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
629.05
ų
晶胞参数 a
6.3012
Å
晶胞参数 b
11.0028
Å
晶胞参数 c
11.7860
Å
α 角
124.78
°
β 角
90.00
°
γ 角
106.64
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Nd5Ho
Tb
6.00 · 33.3%
Nd
10.00 · 55.6%
Ho
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2792
eV/atom
形成能
0.2730
eV/atom
校正后总能量
-79.7600
eV
原始总能量
-79.7600
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
24.1029
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_368_spg15

分解产物

Tb5Nd3 Tb2Nd3Ho Nd

计算时间

2023-08-01 04:12:13.605464

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: agm005960862).

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 agm005960862
data_agm005960862
_cell_length_a     6.30115
_cell_length_b     11.00285
_cell_length_c     11.78605
_cell_angle_alpha  124.77913
_cell_angle_beta   90.00000
_cell_angle_gamma  106.63908
_cell_volume       629.05260
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.39647 0.35293 0.32560 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.60353 0.64707 0.67440 1.00000
  Tb5 Tb 0.95646 0.35293 0.82560 1.00000
  Tb6 Tb 0.04354 0.64707 0.17440 1.00000
  Nd1 Nd 0.40856 0.00000 0.75000 1.00000
  Nd2 Nd 0.64230 0.64003 0.97124 1.00000
  Nd3 Nd 0.80638 0.27455 0.11829 1.00000
  Nd4 Nd 0.35770 0.35997 0.02876 1.00000
  Nd5 Nd 0.53183 0.72545 0.38171 1.00000
  Nd6 Nd 0.59144 1.00000 0.25000 1.00000
  Nd7 Nd 0.99773 0.64003 0.47124 1.00000
  Nd8 Nd 0.00227 0.35997 0.52876 1.00000
  Nd9 Nd 0.46817 0.27455 0.61829 1.00000
  Nd10 Nd 0.19362 0.72545 0.88171 1.00000
  Ho1 Ho 0.89829 0.00000 0.75000 1.00000
  Ho2 Ho 0.10171 1.00000 0.25000 1.00000
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