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Tb3Pr5Sm3

Alexandria ALEX

Alex-ID: agm005686175 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Tb3Pr5Sm3
Alex-ID
agm005686175
元素数
3
位点数
11
空间群
P-62m (#189)
晶系
hexagonal
体积
393.54
ų
晶胞参数 a
3.4764
Å
晶胞参数 b
11.4332
Å
晶胞参数 c
11.4332
Å
α 角
120.00
°
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
Tb3Pr5Sm3
Tb
3.00 · 27.3%
Pr
5.00 · 45.5%
Sm
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.3088
eV/atom
形成能
0.3054
eV/atom
校正后总能量
-48.6282
eV
原始总能量
-48.6282
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
16.9347
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C5_64_spg189

分解产物

Tb4Pr3Sm PrSm4 Pr

计算时间

2023-06-23 01:14:12.394738

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: agm005686175).

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 agm005686175
data_agm005686175
_cell_length_a     3.47639
_cell_length_b     11.43318
_cell_length_c     11.43318
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99996
_cell_angle_gamma  89.99995
_cell_volume       393.54409
_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 0.50000 0.84096 0.00000 1.00000
  Tb2 Tb 0.50000 0.15904 0.15904 1.00000
  Tb3 Tb 0.50000 0.00000 0.84096 1.00000
  Pr1 Pr 0.50000 0.66667 0.33333 1.00000
  Pr2 Pr 0.50000 0.33333 0.66667 1.00000
  Pr3 Pr 0.50000 0.33840 1.00000 1.00000
  Pr4 Pr 0.50000 0.66160 0.66160 1.00000
  Pr5 Pr 0.50000 1.00000 0.33840 1.00000
  Sm1 Sm 0.00000 0.59750 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.59750 1.00000
  Sm3 Sm 1.00000 0.40250 0.40250 1.00000
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