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TbPr3(YS3)2

Alexandria ALEX

Alex-ID: agm034844584 · 空间群: C2/m (#12)

基础信息

化学式
TbPr3(YS3)2
Alex-ID
agm034844584
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
274.52
ų
晶胞参数 a
8.9623
Å
晶胞参数 b
8.9623
Å
晶胞参数 c
8.0855
Å
α 角
77.39
°
β 角
102.61
°
γ 角
154.30
°

组成

元素组成(原子分数)
组成信息
化学式
TbPr3(YS3)2
Tb
1.00 · 8.3%
Pr
3.00 · 25.0%
Y
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0047
eV/atom
形成能
-2.3459
eV/atom
校正后总能量
-84.8254
eV
原始总能量
-80.8447
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0436
eV
费米能级态密度
5.6342
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_201_spg12

分解产物

Tb2Y3S5 Tb4PrS5 Pr4YS5

计算时间

2025-02-13 09:56:31

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: agm034844584).

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 agm034844584
data_agm034844584
_cell_length_a     8.96233
_cell_length_b     8.96233
_cell_length_c     8.08554
_cell_angle_alpha  77.39156
_cell_angle_beta   102.60844
_cell_angle_gamma  154.29779
_cell_volume       274.51539
_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 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.83581 0.16419 0.16407 1.00000
  Pr3 Pr 0.16419 0.83581 0.83593 1.00000
  Y1 Y 0.16801 0.83199 0.33255 1.00000
  Y2 Y 0.83199 0.16801 0.66745 1.00000
  S1 S 0.66629 0.33371 0.57256 1.00000
  S2 S 0.33179 0.66821 0.90245 1.00000
  S3 S 0.33371 0.66629 0.42744 1.00000
  S4 S 0.99398 0.00602 0.73533 1.00000
  S5 S 0.00602 0.99398 0.26467 1.00000
  S6 S 0.66821 0.33179 0.09755 1.00000
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