导航

HEAS Data Platform · 材料科学计算数据库

Tb5DyMg6

Alexandria ALEX

Alex-ID: agm006114569 · 空间群: Cmmm (#65)

基础信息

化学式
Tb5DyMg6
Alex-ID
agm006114569
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
328.38
ų
晶胞参数 a
5.3797
Å
晶胞参数 b
7.5694
Å
晶胞参数 c
8.4999
Å
α 角
90.00
°
β 角
71.58
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5DyMg6
Mg
6.00 · 50.0%
Tb
5.00 · 41.7%
Dy
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0011
eV/atom
形成能
-0.0844
eV/atom
校正后总能量
-38.3454
eV
原始总能量
-38.3454
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
16.1921
总磁矩
0.0005
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

TbDyMg2 TbMg

计算时间

2023-09-17 16:16:27.542239

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: agm006114569).

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 agm006114569
data_agm006114569
_cell_length_a     5.37969
_cell_length_b     7.56943
_cell_length_c     8.49989
_cell_angle_alpha  90.00129
_cell_angle_beta   71.57624
_cell_angle_gamma  90.00476
_cell_volume       328.38487
_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
  Mg1 Mg 0.83453 0.75023 0.33337 1.00000
  Mg2 Mg 0.83454 0.24977 0.33337 1.00000
  Mg3 Mg 0.49997 0.24980 0.00000 1.00000
  Mg4 Mg 0.50003 0.75020 1.00000 1.00000
  Mg5 Mg 0.16546 0.75023 0.66663 1.00000
  Mg6 Mg 0.16547 0.24977 0.66663 1.00000
  Tb1 Tb 0.66593 0.50000 0.66653 1.00000
  Tb2 Tb 0.33440 1.00000 0.33283 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.66560 0.00000 0.66717 1.00000
  Tb5 Tb 0.33407 0.50000 0.33347 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
获取直接链接