导航

HEAS Data Platform · 材料科学计算数据库

Tb5Pr5Sn6

Alexandria ALEX

Alex-ID: agm016916263 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
Tb5Pr5Sn6
Alex-ID
agm016916263
元素数
3
位点数
16
空间群
Amm2 (#38)
晶系
orthorhombic
体积
492.64
ų
晶胞参数 a
9.1903
Å
晶胞参数 b
9.1903
Å
晶胞参数 c
6.7142
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.69
°

组成

元素组成（原子分数）
组成信息
化学式
Tb5Pr5Sn6
Tb
5.00 · 31.3%
Pr
5.00 · 31.3%
Sn
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0015
eV/atom
形成能
-0.7084
eV/atom
校正后总能量
-82.4328
eV
原始总能量
-82.4328
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
16.6327
总磁矩
0.0001
μB

其他信息

原型 ID

A5B5C6_1_spg38

分解产物

Tb2(PrSn)3 Tb5Sn3

计算时间

2024-10-02 06:45:51.838459

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: agm016916263).

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 agm016916263
data_agm016916263
_cell_length_a     9.19033
_cell_length_b     9.19033
_cell_length_c     6.71416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.69078
_cell_volume       492.64010
_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 0.33312 0.66716 0.25026 1.00000
  Tb2 Tb 0.66716 0.33312 0.25026 1.00000
  Tb3 Tb 0.66716 0.33312 0.74974 1.00000
  Tb4 Tb 0.33312 0.66716 0.74974 1.00000
  Tb5 Tb 0.24615 0.24615 0.50000 1.00000
  Pr1 Pr 0.75785 0.99954 0.50000 1.00000
  Pr2 Pr 0.99954 0.75785 0.50000 1.00000
  Pr3 Pr 0.75507 0.75507 0.00000 1.00000
  Pr4 Pr 0.24078 0.00104 0.00000 1.00000
  Pr5 Pr 0.00104 0.24078 0.00000 1.00000
  Sn1 Sn 0.59902 0.59902 0.50000 1.00000
  Sn2 Sn 0.39590 0.00362 0.50000 1.00000
  Sn3 Sn 0.00362 0.39590 0.50000 1.00000
  Sn4 Sn 0.39815 0.39815 0.00000 1.00000
  Sn5 Sn 0.60183 0.00047 0.00000 1.00000
  Sn6 Sn 0.00047 0.60183 0.00000 1.00000
获取直接链接