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Tb3HoPt12

Alexandria ALEX

Alex-ID: agm005877337 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Tb3HoPt12
Alex-ID
agm005877337
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
280.73
ų
晶胞参数 a
4.1311
Å
晶胞参数 b
4.1311
Å
晶胞参数 c
16.4495
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
Tb3HoPt12
Tb
3.00 · 18.8%
Ho
1.00 · 6.3%
Pt
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0060
eV/atom
形成能
-0.9896
eV/atom
校正后总能量
-107.3647
eV
原始总能量
-107.3647
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
14.4820
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12_5_spg123

分解产物

TbHo4Pt15 Tb4HoPt15

计算时间

2023-07-24 00:59:56.323817

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: agm005877337).

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 agm005877337
data_agm005877337
_cell_length_a     4.13111
_cell_length_b     4.13111
_cell_length_c     16.44953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.72920
_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 0.00000 0.00000 0.24943 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.75057 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.24931 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.50000 0.50000 0.75069 1.00000
  Pt5 Pt 0.50000 0.00000 0.12392 1.00000
  Pt6 Pt 0.50000 0.00000 0.37464 1.00000
  Pt7 Pt 0.50000 0.00000 0.62536 1.00000
  Pt8 Pt 0.50000 0.00000 0.87608 1.00000
  Pt9 Pt 0.00000 0.50000 0.12392 1.00000
  Pt10 Pt 0.00000 0.50000 0.37464 1.00000
  Pt11 Pt 0.00000 0.50000 0.62536 1.00000
  Pt12 Pt 0.00000 0.50000 0.87608 1.00000
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