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Tb2Ga4Pt5

Alexandria ALEX

Alex-ID: agm003365331 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式
Tb2Ga4Pt5
Alex-ID
agm003365331
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
208.08
ų
晶胞参数 a
5.5995
Å
晶胞参数 b
5.4975
Å
晶胞参数 c
8.3384
Å
α 角
80.15
°
β 角
70.38
°
γ 角
59.38
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2Ga4Pt5
Tb
2.00 · 18.2%
Ga
4.00 · 36.4%
Pt
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1053
eV/atom
形成能
-0.8389
eV/atom
校正后总能量
-61.0502
eV
原始总能量
-61.0502
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0179
eV
费米能级态密度
4.0669
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_154_spg69

分解产物

Tb4Ga6Pt7 TbGa2Pt3 Tb4Ga20Pt11

计算时间

2022-02-05 03:33:04.975535

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: agm003365331).

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 agm003365331
data_agm003365331
_cell_length_a     5.59953
_cell_length_b     5.49751
_cell_length_c     8.33841
_cell_angle_alpha  80.15408
_cell_angle_beta   70.38079
_cell_angle_gamma  59.38419
_cell_volume       208.07890
_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 0.87673 1.00000 0.24655 1.00000
  Tb2 Tb 0.12327 0.00000 0.75345 1.00000
  Ga1 Ga 0.47516 0.31143 0.73826 1.00000
  Ga2 Ga 0.52484 0.68857 0.26174 1.00000
  Ga3 Ga 0.21342 0.31143 0.26174 1.00000
  Ga4 Ga 0.78658 0.68857 0.73826 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.25000 0.50000 0.50000 1.00000
  Pt5 Pt 0.75000 0.50000 0.50000 1.00000
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