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Tb2Si5PdPt2

Alexandria ALEX

Alex-ID: agm045302787 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Tb2Si5PdPt2
Alex-ID
agm045302787
元素数
4
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
344.85
ų
晶胞参数 a
8.1787
Å
晶胞参数 b
8.1787
Å
晶胞参数 c
8.1787
Å
α 角
136.81
°
β 角
104.74
°
γ 角
90.94
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2Si5PdPt2
Tb
4.00 · 20.0%
Si
10.00 · 50.0%
Pd
2.00 · 10.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.9410
eV/atom
校正后总能量
-126.3175
eV
原始总能量
-126.3175
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0266
eV
费米能级态密度
6.1869
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

Tb2Si5PdPt2

计算时间

2024-10-02 05:55:46.282453

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: agm045302787).

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 agm045302787
data_agm045302787
_cell_length_a     8.17872
_cell_length_b     8.17872
_cell_length_c     8.17872
_cell_angle_alpha  136.80867
_cell_angle_beta   104.74047
_cell_angle_gamma  90.94466
_cell_volume       344.84930
_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 0.39657 0.62837 0.76820 1.00000
  Tb2 Tb 0.86017 0.12837 0.73180 1.00000
  Tb3 Tb 0.60343 0.37163 0.23180 1.00000
  Tb4 Tb 0.13983 0.87163 0.26820 1.00000
  Si1 Si 0.73520 0.88594 0.84925 1.00000
  Si2 Si 0.03669 0.38594 0.65075 1.00000
  Si3 Si 0.26480 0.11406 0.15075 1.00000
  Si4 Si 0.96331 0.61406 0.34925 1.00000
  Si5 Si 0.50000 0.75000 0.25000 1.00000
  Si6 Si 0.50000 0.25000 0.75000 1.00000
  Si7 Si 0.22793 0.47793 0.25000 1.00000
  Si8 Si 0.77207 0.52207 0.75000 1.00000
  Si9 Si 0.77207 0.02207 0.25000 1.00000
  Si10 Si 0.22793 0.97793 0.75000 1.00000
  Pd1 Pd 0.00000 0.25000 0.25000 1.00000
  Pd2 Pd 0.00000 0.75000 0.75000 1.00000
  Pt1 Pt 0.47528 0.86287 0.61241 1.00000
  Pt2 Pt 0.25047 0.36287 0.88759 1.00000
  Pt3 Pt 0.52472 0.13713 0.38759 1.00000
  Pt4 Pt 0.74953 0.63713 0.11241 1.00000
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