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Tb4Y7Ho

Alexandria ALEX

Alex-ID: agm063166198 · 空间群: P-1 (#2)

基础信息

化学式
Tb4Y7Ho
Alex-ID
agm063166198
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
385.46
ų
晶胞参数 a
6.2247
Å
晶胞参数 b
7.1964
Å
晶胞参数 c
8.8512
Å
α 角
90.01
°
β 角
103.55
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4Y7Ho
Tb
4.00 · 33.3%
Y
7.00 · 58.3%
Ho
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0089
eV/atom
形成能
0.0039
eV/atom
校正后总能量
-68.3020
eV
原始总能量
-68.3020
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
17.7228
总磁矩
0.0002
μB

其他信息

原型 ID

AB4C7_537_spg2

分解产物

Tb2Y7 Tb5Y Y5Ho

计算时间

2024-12-12 10:40:35

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: agm063166198).

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 agm063166198
data_agm063166198
_cell_length_a     6.22473
_cell_length_b     7.19639
_cell_length_c     8.85124
_cell_angle_alpha  90.00972
_cell_angle_beta   103.55337
_cell_angle_gamma  90.00520
_cell_volume       385.45504
_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 0.27649 0.25008 0.33349 1.00000
  Tb2 Tb 0.72351 0.74992 0.66651 1.00000
  Tb3 Tb 0.22189 0.49994 0.66507 1.00000
  Tb4 Tb 0.77811 0.50006 0.33493 1.00000
  Y1 Y 0.49917 0.24945 0.00106 1.00000
  Y2 Y 0.50083 0.75055 0.99894 1.00000
  Y3 Y 0.72068 0.24977 0.66621 1.00000
  Y4 Y 0.27932 0.75023 0.33379 1.00000
  Y5 Y 0.22118 0.00015 0.66600 1.00000
  Y6 Y 0.00000 0.50000 0.00000 1.00000
  Y7 Y 0.77882 0.99985 0.33400 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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