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Tb5Dy3Mg

Alexandria ALEX

Alex-ID: agm003564483 · 空间群: C2/m (#12)

基础信息

化学式
Tb5Dy3Mg
Alex-ID
agm003564483
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
644.37
ų
晶胞参数 a
9.9886
Å
晶胞参数 b
9.9886
Å
晶胞参数 c
9.1756
Å
α 角
57.13
°
β 角
57.13
°
γ 角
70.05
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5Dy3Mg
Tb
10.00 · 55.6%
Dy
6.00 · 33.3%
Mg
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.6396
eV/atom
形成能
0.6150
eV/atom
校正后总能量
-66.0640
eV
原始总能量
-66.0640
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
26.7104
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_217_spg12

分解产物

TbDy5 TbDyMg Tb5Dy

计算时间

2022-03-25 01:58:17.252371

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: agm003564483).

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 agm003564483
data_agm003564483
_cell_length_a     9.98859
_cell_length_b     9.98859
_cell_length_c     9.17563
_cell_angle_alpha  57.12791
_cell_angle_beta   57.12791
_cell_angle_gamma  70.05090
_cell_volume       644.36807
_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 0.92927 0.40465 0.32727 1.00000
  Tb2 Tb 0.25674 0.74326 0.00000 1.00000
  Tb3 Tb 0.81742 0.81742 0.95109 1.00000
  Tb4 Tb 0.55326 0.55326 0.25884 1.00000
  Tb5 Tb 0.44674 0.44674 0.74116 1.00000
  Tb6 Tb 0.18258 0.18258 0.04891 1.00000
  Tb7 Tb 0.40465 0.92927 0.32727 1.00000
  Tb8 Tb 0.74326 0.25674 0.00000 1.00000
  Tb9 Tb 0.07073 0.59535 0.67273 1.00000
  Tb10 Tb 0.59535 0.07073 0.67273 1.00000
  Dy1 Dy 0.64285 0.64285 0.82295 1.00000
  Dy2 Dy 0.69907 0.69907 0.39521 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Dy5 Dy 0.35715 0.35715 0.17705 1.00000
  Dy6 Dy 0.30093 0.30093 0.60479 1.00000
  Mg1 Mg 0.13230 0.13230 0.58724 1.00000
  Mg2 Mg 0.86770 0.86770 0.41276 1.00000
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