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Tb2Be3GaCu12

Alexandria ALEX

Alex-ID: agm004500324 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb2Be3GaCu12
Alex-ID
agm004500324
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
285.11
ų
晶胞参数 a
7.2732
Å
晶胞参数 b
7.2732
Å
晶胞参数 c
7.2732
Å
α 角
62.15
°
β 角
62.15
°
γ 角
62.15
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2Be3GaCu12
Tb
2.00 · 11.1%
Be
3.00 · 16.7%
Ga
1.00 · 5.6%
Cu
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.4876
eV/atom
形成能
0.3287
eV/atom
校正后总能量
-67.4744
eV
原始总能量
-67.4744
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
5.9434
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_24_spg166

分解产物

Be2Cu TbCu5 TbGaCu Cu

计算时间

2022-06-19 00:17:01.497808

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: agm004500324).

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 agm004500324
data_agm004500324
_cell_length_a     7.27317
_cell_length_b     7.27317
_cell_length_c     7.27317
_cell_angle_alpha  62.14760
_cell_angle_beta   62.14760
_cell_angle_gamma  62.14760
_cell_volume       285.10917
_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 0.60153 0.60153 0.60153 1.00000
  Tb2 Tb 0.39847 0.39847 0.39847 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.50000 0.00000 1.00000
  Be3 Be 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.33738 0.33738 0.89838 1.00000
  Cu2 Cu 0.87061 0.87061 0.39438 1.00000
  Cu3 Cu 0.39438 0.87061 0.87061 1.00000
  Cu4 Cu 0.89838 0.33738 0.33738 1.00000
  Cu5 Cu 0.87061 0.39438 0.87061 1.00000
  Cu6 Cu 0.33738 0.89838 0.33738 1.00000
  Cu7 Cu 0.66262 0.66262 0.10162 1.00000
  Cu8 Cu 0.12939 0.12939 0.60562 1.00000
  Cu9 Cu 0.60562 0.12939 0.12939 1.00000
  Cu10 Cu 0.10162 0.66262 0.66262 1.00000
  Cu11 Cu 0.12939 0.60562 0.12939 1.00000
  Cu12 Cu 0.66262 0.10162 0.66262 1.00000
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