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TbYHo3

Alexandria ALEX

Alex-ID: agm017688289 · 空间群: C2/m (#12)

基础信息

化学式
TbYHo3
Alex-ID
agm017688289
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
318.91
ų
晶胞参数 a
11.1113
Å
晶胞参数 b
11.1113
Å
晶胞参数 c
8.4342
Å
α 角
72.92
°
β 角
107.08
°
γ 角
161.29
°

组成

元素组成(原子分数)
组成信息
化学式
TbYHo3
Tb
2.00 · 20.0%
Y
2.00 · 20.0%
Ho
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0087
eV/atom
形成能
0.0039
eV/atom
校正后总能量
-49.6225
eV
原始总能量
-49.6225
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
17.6218
总磁矩
-0.0009
μB

其他信息

原型 ID

ABC3_231_spg2

分解产物

Tb5YHo12 Y5Ho TbHo8

计算时间

2025-03-13 03:41:30

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: agm017688289).

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 agm017688289
data_agm017688289
_cell_length_a     11.11126
_cell_length_b     11.11126
_cell_length_c     8.43420
_cell_angle_alpha  72.91511
_cell_angle_beta   107.08489
_cell_angle_gamma  161.28778
_cell_volume       318.90908
_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 0.41657 0.58343 0.91633 1.00000
  Tb2 Tb 0.58343 0.41657 0.08367 1.00000
  Y1 Y 0.18309 0.81691 0.88193 1.00000
  Y2 Y 0.81691 0.18309 0.11807 1.00000
  Ho1 Ho 0.01650 0.98350 0.71495 1.00000
  Ho2 Ho 0.98350 0.01650 0.28505 1.00000
  Ho3 Ho 0.61633 0.38367 0.51547 1.00000
  Ho4 Ho 0.38367 0.61633 0.48453 1.00000
  Ho5 Ho 0.78347 0.21653 0.68178 1.00000
  Ho6 Ho 0.21653 0.78347 0.31822 1.00000
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