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Tb5Ho5Th

Alexandria ALEX

Alex-ID: agm003674944 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式
Tb5Ho5Th
Alex-ID
agm003674944
元素数
3
位点数
11
空间群
P-6m2 (#187)
晶系
hexagonal
体积
363.26
ų
晶胞参数 a
6.0493
Å
晶胞参数 b
6.0493
Å
晶胞参数 c
11.4624
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb5Ho5Th
Tb
5.00 · 45.5%
Ho
5.00 · 45.5%
Th
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.3672
eV/atom
形成能
0.3595
eV/atom
校正后总能量
-49.5224
eV
原始总能量
-49.5224
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
17.8660
总磁矩
-0.0008
μB

其他信息

原型 ID

AB5C5_44_spg187

分解产物

Tb2Ho7 Ho2Th Tb2Ho

计算时间

2022-04-09 18:05:03.628713

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: agm003674944).

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 agm003674944
data_agm003674944
_cell_length_a     6.04928
_cell_length_b     6.04928
_cell_length_c     11.46237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       363.25558
_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 0.33616 0.16808 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.26281 1.00000
  Tb3 Tb 0.83192 0.66384 0.50000 1.00000
  Tb4 Tb 0.83192 0.16808 0.50000 1.00000
  Tb5 Tb 0.00000 0.00000 0.73719 1.00000
  Ho1 Ho 0.66667 0.33333 0.15327 1.00000
  Ho2 Ho 0.66667 0.33333 0.84673 1.00000
  Ho3 Ho 0.33333 0.66667 0.32621 1.00000
  Ho4 Ho 0.33333 0.66667 0.67379 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.33333 0.66667 0.00000 1.00000
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