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Tb(DyMg2)2

Alexandria ALEX

Alex-ID: agm005993625 · 空间群: I4/mmm (#139)

基础信息

化学式
Tb(DyMg2)2
Alex-ID
agm005993625
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
208.76
ų
晶胞参数 a
5.3740
Å
晶胞参数 b
5.3740
Å
晶胞参数 c
8.1666
Å
α 角
109.21
°
β 角
109.21
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb(DyMg2)2
Tb
1.00 · 14.3%
Dy
2.00 · 28.6%
Mg
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.2233
eV/atom
形成能
0.1402
eV/atom
校正后总能量
-19.2370
eV
原始总能量
-19.2370
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.0478
总磁矩
0.3418
μB

其他信息

原型 ID

AB2C4_2702_spg139

分解产物

TbDyMg2 TbMg3 DyMg

计算时间

2023-10-13 19:11:54

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: agm005993625).

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 agm005993625
data_agm005993625
_cell_length_a     5.37403
_cell_length_b     5.37403
_cell_length_c     8.16656
_cell_angle_alpha  109.20969
_cell_angle_beta   109.20970
_cell_angle_gamma  90.00001
_cell_volume       208.76294
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.74978 0.74978 0.49956 1.00000
  Dy2 Dy 0.25022 0.25022 0.50044 1.00000
  Mg1 Mg 0.38228 0.88228 0.76455 1.00000
  Mg2 Mg 0.88228 0.38228 0.76455 1.00000
  Mg3 Mg 0.61772 0.11772 0.23545 1.00000
  Mg4 Mg 0.11772 0.61772 0.23545 1.00000
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