导航

HEAS Data Platform · 材料科学计算数据库

Tb2Pr8Tm3

Alexandria ALEX

Alex-ID: agm003357258 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Tb2Pr8Tm3
Alex-ID
agm003357258
元素数
3
位点数
13
空间群
Cmmm (#65)
晶系
orthorhombic
体积
456.88
ų
晶胞参数 a
5.7432
Å
晶胞参数 b
7.7516
Å
晶胞参数 c
10.9702
Å
α 角
110.69
°
β 角
90.02
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2Pr8Tm3
Tb
2.00 · 15.4%
Pr
8.00 · 61.5%
Tm
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.2004
eV/atom
形成能
0.1979
eV/atom
校正后总能量
-58.3781
eV
原始总能量
-58.3781
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
17.8646
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C8_150_spg65

分解产物

Tb5Pr3 Pr TbTm5

计算时间

2022-02-03 10:07:24.701782

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: agm003357258).

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 agm003357258
data_agm003357258
_cell_length_a     5.74317
_cell_length_b     7.75164
_cell_length_c     10.97018
_cell_angle_alpha  110.68961
_cell_angle_beta   90.01913
_cell_angle_gamma  90.00000
_cell_volume       456.88452
_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 0.49916 0.23905 0.47810 1.00000
  Tb2 Tb 0.50084 0.76095 0.52190 1.00000
  Pr1 Pr 0.00068 0.67397 0.34794 1.00000
  Pr2 Pr 0.99932 0.32603 0.65206 1.00000
  Pr3 Pr 0.99969 0.12926 0.25853 1.00000
  Pr4 Pr 0.00031 0.87074 0.74147 1.00000
  Pr5 Pr 0.49979 0.59866 0.79067 1.00000
  Pr6 Pr 0.49979 0.19202 0.79067 1.00000
  Pr7 Pr 0.50021 0.80798 0.20933 1.00000
  Pr8 Pr 0.50021 0.40134 0.20933 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 1.00000 0.28555 1.00000 1.00000
  Tm3 Tm 0.00000 0.71445 0.00000 1.00000
获取直接链接