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Tb2Nd2Ti5

Alexandria ALEX

Alex-ID: agm010057748 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Nd2Ti5
Alex-ID
agm010057748
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
221.57
ų
晶胞参数 a
9.0950
Å
晶胞参数 b
9.0950
Å
晶胞参数 c
5.2285
Å
α 角
81.86
°
β 角
81.86
°
γ 角
31.19
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Nd2Ti5
Tb
2.00 · 22.2%
Nd
2.00 · 22.2%
Ti
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.2303
eV/atom
形成能
0.2287
eV/atom
校正后总能量
-56.2258
eV
原始总能量
-56.2258
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0289
eV
费米能级态密度
14.5755
总磁矩
0.0021
μB

其他信息

原型 ID

A2B2C5_199_spg12

分解产物

Tb5Nd3 Nd Ti

计算时间

2024-07-14 02:37:58.735713

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: agm010057748).

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 agm010057748
data_agm010057748
_cell_length_a     9.09497
_cell_length_b     9.09497
_cell_length_c     5.22849
_cell_angle_alpha  81.85524
_cell_angle_beta   81.85524
_cell_angle_gamma  31.19374
_cell_volume       221.56622
_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 0.17602 0.17602 0.02178 1.00000
  Tb2 Tb 0.82398 0.82398 0.97822 1.00000
  Nd1 Nd 0.66830 0.66830 0.58158 1.00000
  Nd2 Nd 0.33170 0.33170 0.41842 1.00000
  Ti1 Ti 0.06808 0.06808 0.49559 1.00000
  Ti2 Ti 0.93192 0.93192 0.50441 1.00000
  Ti3 Ti 0.53001 0.53001 0.23234 1.00000
  Ti4 Ti 0.46999 0.46999 0.76766 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
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