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Tb4PrNp2Ti

Alexandria ALEX

Alex-ID: agm012471706 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Tb4PrNp2Ti
Alex-ID
agm012471706
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
227.25
ų
晶胞参数 a
4.7738
Å
晶胞参数 b
4.7738
Å
晶胞参数 c
9.9720
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
Tb4PrNp2Ti
Tb
4.00 · 50.0%
Pr
1.00 · 12.5%
Np
2.00 · 25.0%
Ti
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.4348
eV/atom
形成能
0.4322
eV/atom
校正后总能量
-53.6320
eV
原始总能量
-53.6320
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
31.2977
总磁矩
9.5848
μB

其他信息

原型 ID

ABC2D4_600_spg47

分解产物

Tb5Pr3 Tb5Pr Np Ti

计算时间

2024-06-02 00:20:12.791880

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: agm012471706).

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 agm012471706
data_agm012471706
_cell_length_a     4.77375
_cell_length_b     4.77375
_cell_length_c     9.97200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.24888
_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 0.50000 0.72925 1.00000
  Tb2 Tb 0.00000 0.50000 0.27075 1.00000
  Tb3 Tb 0.50000 0.00000 0.27075 1.00000
  Tb4 Tb 0.50000 0.00000 0.72925 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
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