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Tb2NbAl3

Alexandria ALEX

Alex-ID: agm034852544 · 空间群: R-3m (#166)

基础信息

化学式
Tb2NbAl3
Alex-ID
agm034852544
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
127.15
ų
晶胞参数 a
5.6070
Å
晶胞参数 b
5.6070
Å
晶胞参数 c
5.6070
Å
α 角
60.89
°
β 角
60.89
°
γ 角
60.89
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2NbAl3
Tb
2.00 · 33.3%
Nb
1.00 · 16.7%
Al
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0162
eV/atom
形成能
-0.4010
eV/atom
校正后总能量
-32.9772
eV
原始总能量
-32.9772
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1278
eV
费米能级态密度
5.3166
总磁矩
0.0089
μB

其他信息

原型 ID

AB2C3_2032_spg146

分解产物

TbAl2 Nb2Al TbAl

计算时间

2025-02-28 10:00:33

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: agm034852544).

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 agm034852544
data_agm034852544
_cell_length_a     5.60697
_cell_length_b     5.60697
_cell_length_c     5.60697
_cell_angle_alpha  60.89245
_cell_angle_beta   60.89245
_cell_angle_gamma  60.89245
_cell_volume       127.15071
_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 0.37168 0.37168 0.37168 1.00000
  Tb2 Tb 0.62832 0.62832 0.62832 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
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