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TbAl2Cu3

Alexandria ALEX

Alex-ID: agm034830801 · 空间群: Cmmm (#65)

基础信息

化学式
TbAl2Cu3
Alex-ID
agm034830801
元素数
3
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
96.24
ų
晶胞参数 a
5.1101
Å
晶胞参数 b
5.1101
Å
晶胞参数 c
4.1595
Å
α 角
90.00
°
β 角
90.00
°
γ 角
117.62
°

组成

元素组成(原子分数)
组成信息
化学式
TbAl2Cu3
Tb
1.00 · 16.7%
Al
2.00 · 33.3%
Cu
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3746
eV/atom
校正后总能量
-26.8506
eV
原始总能量
-26.8506
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
3.3931
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_492_spg12

分解产物

TbAl2Cu3

计算时间

2024-09-13 13:54:19.507834

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: agm034830801).

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 agm034830801
data_agm034830801
_cell_length_a     5.11008
_cell_length_b     5.11008
_cell_length_c     4.15952
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.62259
_cell_volume       96.23728
_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 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.16314 0.83686 0.00000 1.00000
  Cu2 Cu 0.83686 0.16314 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
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