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Tb(GaPt)3

Alexandria ALEX

Alex-ID: agm005402889 · 空间群: Pm-3n (#223)

Alexandria Database API

基础信息

化学式
Tb(GaPt)3
Alex-ID
agm005402889
元素数
3
位点数
14
空间群
Pm-3n (#223)
晶系
cubic
体积
318.01
ų
晶胞参数 a
6.8257
Å
晶胞参数 b
6.8257
Å
晶胞参数 c
6.8257
Å
α 角
90.00
°
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
Tb(GaPt)3
Tb
2.00 · 14.3%
Ga
6.00 · 42.9%
Pt
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.5152
eV/atom
形成能
-0.3521
eV/atom
校正后总能量
-68.8988
eV
原始总能量
-68.8988
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
9.7449
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_138_spg223

分解产物

TbGa2Pt3 Tb4Ga20Pt11 GaPt

计算时间

2022-10-03 20:43:54

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: agm005402889).

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 agm005402889
data_agm005402889
_cell_length_a     6.82567
_cell_length_b     6.82567
_cell_length_c     6.82567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.00573
_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
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.25000 0.50000 1.00000
  Ga2 Ga 0.00000 0.75000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.75000 1.00000
  Ga4 Ga 0.75000 0.50000 0.00000 1.00000
  Ga5 Ga 0.50000 0.00000 0.25000 1.00000
  Ga6 Ga 0.25000 0.50000 0.00000 1.00000
  Pt1 Pt 0.25000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.25000 1.00000
  Pt3 Pt 0.50000 0.75000 0.00000 1.00000
  Pt4 Pt 0.75000 0.00000 0.50000 1.00000
  Pt5 Pt 0.00000 0.50000 0.75000 1.00000
  Pt6 Pt 0.50000 0.25000 0.00000 1.00000
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