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Tb2AlGaPt6

Alexandria ALEX

Alex-ID: agm004926232 · 空间群: R-3m (#166)

基础信息

化学式
Tb2AlGaPt6
Alex-ID
agm004926232
元素数
4
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
210.33
ų
晶胞参数 a
8.3984
Å
晶胞参数 b
5.5979
Å
晶胞参数 c
8.3985
Å
α 角
70.51
°
β 角
38.93
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2AlGaPt6
Tb
2.00 · 20.0%
Al
1.00 · 10.0%
Ga
1.00 · 10.0%
Pt
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1637
eV/atom
形成能
-0.8754
eV/atom
校正后总能量
-61.3221
eV
原始总能量
-61.3221
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
4.0635
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_455_spg166

分解产物

Tb8GaPt24 TbGaPt2 TbAl2Pt5 TbPt2

计算时间

2023-01-09 19:52:36.104236

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: agm004926232).

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 agm004926232
data_agm004926232
_cell_length_a     8.39843
_cell_length_b     5.59790
_cell_length_c     8.39847
_cell_angle_alpha  70.50713
_cell_angle_beta   38.93411
_cell_angle_gamma  89.97776
_cell_volume       210.33354
_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 0.20242 0.79707 0.40544 1.00000
  Tb2 Tb 0.79758 0.20293 0.59456 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25247 0.74842 0.00570 1.00000
  Pt2 Pt 0.74764 0.75334 0.99440 1.00000
  Pt3 Pt 0.24585 0.25163 0.49599 1.00000
  Pt4 Pt 0.74753 0.25158 0.99430 1.00000
  Pt5 Pt 0.25236 0.24666 0.00560 1.00000
  Pt6 Pt 0.75415 0.74837 0.50401 1.00000
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