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Tb2Dy4Mg5

Alexandria ALEX

Alex-ID: agm003366254 · 空间群: Fmmm (#69)

基础信息

化学式
Tb2Dy4Mg5
Alex-ID
agm003366254
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
345.69
ų
晶胞参数 a
6.2094
Å
晶胞参数 b
5.9055
Å
晶胞参数 c
11.5091
Å
α 角
81.85
°
β 角
74.35
°
γ 角
58.28
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Dy4Mg5
Tb
2.00 · 18.2%
Dy
4.00 · 36.4%
Mg
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.3145
eV/atom
形成能
0.2350
eV/atom
校正后总能量
-33.0674
eV
原始总能量
-33.0674
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0203
eV
费米能级态密度
12.4829
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_154_spg69

分解产物

TbDyMg2 Dy2Mg

计算时间

2022-02-05 08:49:55.819699

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: agm003366254).

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 agm003366254
data_agm003366254
_cell_length_a     6.20943
_cell_length_b     5.90546
_cell_length_c     11.50908
_cell_angle_alpha  81.84662
_cell_angle_beta   74.34990
_cell_angle_gamma  58.28221
_cell_volume       345.69208
_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 0.88572 0.00000 0.22857 1.00000
  Tb2 Tb 0.11428 1.00000 0.77143 1.00000
  Dy1 Dy 0.45861 0.33484 0.74794 1.00000
  Dy2 Dy 0.54139 0.66516 0.25206 1.00000
  Dy3 Dy 0.20655 0.33484 0.25206 1.00000
  Dy4 Dy 0.79345 0.66516 0.74794 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Mg4 Mg 0.25000 0.50000 0.50000 1.00000
  Mg5 Mg 0.75000 0.50000 0.50000 1.00000
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