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Dy4Tm3Pd4

Alexandria ALEX

Alex-ID: agm003379413 · 空间群: Immm (#71)

基础信息

化学式
Dy4Tm3Pd4
Alex-ID
agm003379413
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
273.07
ų
晶胞参数 a
3.7974
Å
晶胞参数 b
9.0880
Å
晶胞参数 c
9.3200
Å
α 角
119.18
°
β 角
101.75
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy4Tm3Pd4
Dy
4.00 · 36.4%
Tm
3.00 · 27.3%
Pd
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1005
eV/atom
形成能
-0.5984
eV/atom
校正后总能量
-59.1833
eV
原始总能量
-59.1833
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
12.2708
总磁矩
0.0001
μB

其他信息

原型 ID

A3B4C4_23_spg71

分解产物

DyTmPd TmPd Dy3Pd

计算时间

2022-02-09 05:14:28.120650

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: agm003379413).

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 agm003379413
data_agm003379413
_cell_length_a     3.79744
_cell_length_b     9.08800
_cell_length_c     9.31996
_cell_angle_alpha  119.18005
_cell_angle_beta   101.75495
_cell_angle_gamma  90.00000
_cell_volume       273.07147
_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
  Dy1 Dy 0.33842 0.15253 0.67683 1.00000
  Dy2 Dy 0.66158 0.47569 0.32317 1.00000
  Dy3 Dy 0.66158 0.84747 0.32317 1.00000
  Dy4 Dy 0.33842 0.52431 0.67683 1.00000
  Tm1 Tm 0.10594 0.10594 0.21188 1.00000
  Tm2 Tm 0.89406 0.89406 0.78812 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.25055 0.75055 0.50111 1.00000
  Pd2 Pd 0.74945 0.24945 0.49889 1.00000
  Pd3 Pd 0.50000 0.82789 0.00000 1.00000
  Pd4 Pd 0.50000 0.17211 1.00000 1.00000
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