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Tb5Dy2YMg

Alexandria ALEX

Alex-ID: agm005152879 · 空间群: Cmcm (#63)

基础信息

化学式
Tb5Dy2YMg
Alex-ID
agm005152879
元素数
4
位点数
18
空间群
Cmcm (#63)
晶系
orthorhombic
体积
571.47
ų
晶胞参数 a
5.4181
Å
晶胞参数 b
10.3144
Å
晶胞参数 c
10.5980
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.23
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5Dy2YMg
Tb
10.00 · 55.6%
Dy
4.00 · 22.2%
Y
2.00 · 11.1%
Mg
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1319
eV/atom
形成能
0.1025
eV/atom
校正后总能量
-79.0081
eV
原始总能量
-79.0081
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0096
eV
费米能级态密度
24.5277
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

Tb5Dy DyYMg

计算时间

2023-01-16 07:20:12.617233

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: agm005152879).

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 agm005152879
data_agm005152879
_cell_length_a     5.41813
_cell_length_b     10.31443
_cell_length_c     10.59796
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.22725
_cell_volume       571.47332
_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 0.38342 0.76683 0.00843 1.00000
  Tb2 Tb 0.70970 0.41941 0.80630 1.00000
  Tb3 Tb 0.49971 0.99942 0.75775 1.00000
  Tb4 Tb 0.29104 0.58207 0.71048 1.00000
  Tb5 Tb 0.98512 0.97025 0.50846 1.00000
  Tb6 Tb 0.61658 0.23317 0.50843 1.00000
  Tb7 Tb 0.29030 0.58059 0.30630 1.00000
  Tb8 Tb 0.50029 0.00058 0.25775 1.00000
  Tb9 Tb 0.70896 0.41793 0.21048 1.00000
  Tb10 Tb 0.01488 0.02975 0.00846 1.00000
  Dy1 Dy 0.88583 0.77167 0.79724 1.00000
  Dy2 Dy 0.11440 0.22881 0.71976 1.00000
  Dy3 Dy 0.11417 0.22833 0.29724 1.00000
  Dy4 Dy 0.88560 0.77119 0.21976 1.00000
  Y1 Y 0.79431 0.58863 0.50848 1.00000
  Y2 Y 0.20569 0.41137 0.00848 1.00000
  Mg1 Mg 0.59485 0.18970 0.00707 1.00000
  Mg2 Mg 0.40515 0.81030 0.50707 1.00000
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