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Tb2AlGaGe

Alexandria ALEX

Alex-ID: agm005000671 · 空间群: Pmmn (#59)

基础信息

化学式
Tb2AlGaGe
Alex-ID
agm005000671
元素数
4
位点数
10
空间群
Pmmn (#59)
晶系
orthorhombic
体积
235.48
ų
晶胞参数 a
4.3032
Å
晶胞参数 b
7.5397
Å
晶胞参数 c
7.2578
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
Tb2AlGaGe
Tb
4.00 · 40.0%
Al
2.00 · 20.0%
Ga
2.00 · 20.0%
Ge
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0998
eV/atom
形成能
-0.6051
eV/atom
校正后总能量
-47.3649
eV
原始总能量
-47.3649
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
3.3296
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1543_spg11

分解产物

Tb2AlGa3 TbAl2 TbGe

计算时间

2022-08-04 03:53:58.723879

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: agm005000671).

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 agm005000671
data_agm005000671
_cell_length_a     4.30317
_cell_length_b     7.53973
_cell_length_c     7.25779
_cell_angle_alpha  89.99765
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.47700
_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 0.75000 0.77404 0.49721 1.00000
  Tb2 Tb 0.75000 0.77414 0.00277 1.00000
  Tb3 Tb 0.25000 0.22596 0.50279 1.00000
  Tb4 Tb 0.25000 0.22586 0.99723 1.00000
  Al1 Al 0.25000 0.58345 0.74994 1.00000
  Al2 Al 0.75000 0.41655 0.25006 1.00000
  Ga1 Ga 0.25000 0.59669 0.24989 1.00000
  Ga2 Ga 0.75000 0.40331 0.75011 1.00000
  Ge1 Ge 0.25000 0.91390 0.74989 1.00000
  Ge2 Ge 0.75000 0.08610 0.25011 1.00000
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