导航

HEAS Data Platform · 材料科学计算数据库

Tb6HoIn4

Alexandria ALEX

Alex-ID: agm003662613 · 空间群: I-42m (#121)

基础信息

化学式
Tb6HoIn4
Alex-ID
agm003662613
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
352.06
ų
晶胞参数 a
8.0325
Å
晶胞参数 b
8.0325
Å
晶胞参数 c
8.0325
Å
α 角
85.86
°
β 角
122.42
°
γ 角
122.42
°

组成

元素组成(原子分数)
组成信息
化学式
Tb6HoIn4
Tb
6.00 · 54.5%
Ho
1.00 · 9.1%
In
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2790
eV/atom
形成能
-0.0892
eV/atom
校正后总能量
-44.4321
eV
原始总能量
-44.4321
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
14.1344
总磁矩
0.0708
μB

其他信息

原型 ID

AB4C6_23_spg121

分解产物

Ho5In3 Tb5In4 Tb2In

计算时间

2022-04-08 11:26:58.033098

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: agm003662613).

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 agm003662613
data_agm003662613
_cell_length_a     8.03254
_cell_length_b     8.03254
_cell_length_c     8.03254
_cell_angle_alpha  85.85506
_cell_angle_beta   122.42125
_cell_angle_gamma  122.42125
_cell_volume       352.05807
_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 1.00000 0.90343 0.52757 1.00000
  Tb2 Tb 1.00000 0.52757 0.90343 1.00000
  Tb3 Tb 0.62414 0.09657 0.09657 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.37586 0.47243 0.47243 1.00000
  Tb6 Tb 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  In1 In 1.00000 0.26627 0.59953 1.00000
  In2 In 0.66674 0.40047 0.40047 1.00000
  In3 In 1.00000 0.59953 0.26627 1.00000
  In4 In 0.33326 0.73373 0.73373 1.00000
获取直接链接