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Tb3Pr5Sm4

Alexandria ALEX

Alex-ID: agm005698455 · 空间群: P-1 (#2)

基础信息

化学式
Tb3Pr5Sm4
Alex-ID
agm005698455
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
411.71
ų
晶胞参数 a
7.2901
Å
晶胞参数 b
11.5384
Å
晶胞参数 c
13.1542
Å
α 角
151.30
°
β 角
56.41
°
γ 角
129.20
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Pr5Sm4
Tb
3.00 · 25.0%
Pr
5.00 · 41.7%
Sm
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0212
eV/atom
形成能
0.0177
eV/atom
校正后总能量
-56.4988
eV
原始总能量
-56.4988
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
16.8241
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C5_119_spg2

分解产物

Tb4Pr3Sm PrSm4 Pr

计算时间

2023-06-29 13:21:12.835612

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: agm005698455).

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 agm005698455
data_agm005698455
_cell_length_a     7.29015
_cell_length_b     11.53839
_cell_length_c     13.15415
_cell_angle_alpha  151.30468
_cell_angle_beta   56.40568
_cell_angle_gamma  129.20089
_cell_volume       411.70527
_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 0.58452 0.16733 0.33342 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.41548 0.83267 0.66658 1.00000
  Pr1 Pr 0.33480 0.66526 0.83078 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.75012 0.49841 0.99878 1.00000
  Pr4 Pr 0.24988 0.50159 0.00122 1.00000
  Pr5 Pr 0.66520 0.33474 0.16922 1.00000
  Sm1 Sm 0.91595 0.83150 0.66577 1.00000
  Sm2 Sm 0.83542 0.66958 0.83416 1.00000
  Sm3 Sm 0.16458 0.33042 0.16584 1.00000
  Sm4 Sm 0.08405 0.16850 0.33423 1.00000
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