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Dy4Mg5Cd

Alexandria ALEX

Alex-ID: agm006114623 · 空间群: C2/m (#12)

基础信息

化学式
Dy4Mg5Cd
Alex-ID
agm006114623
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
261.19
ų
晶胞参数 a
5.2500
Å
晶胞参数 b
6.5572
Å
晶胞参数 c
8.3049
Å
α 角
104.83
°
β 角
108.43
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy4Mg5Cd
Dy
4.00 · 40.0%
Mg
5.00 · 50.0%
Cd
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0141
eV/atom
形成能
-0.1128
eV/atom
校正后总能量
-28.4391
eV
原始总能量
-28.4391
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0133
eV
费米能级态密度
8.6545
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_203_spg12

分解产物

DyMgCd DyMg3 DyMg

计算时间

2023-10-11 09:58:43

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: agm006114623).

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 agm006114623
data_agm006114623
_cell_length_a     5.25002
_cell_length_b     6.55722
_cell_length_c     8.30489
_cell_angle_alpha  104.82673
_cell_angle_beta   108.42604
_cell_angle_gamma  90.00000
_cell_volume       261.18969
_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 0.69465 0.30515 0.38930 1.00000
  Dy2 Dy 0.09921 0.89973 0.19842 1.00000
  Dy3 Dy 0.30535 0.69485 0.61070 1.00000
  Dy4 Dy 0.90079 0.10027 0.80158 1.00000
  Mg1 Mg 0.30253 0.20157 0.60505 1.00000
  Mg2 Mg 0.09743 0.41510 0.19486 1.00000
  Mg3 Mg 0.90257 0.58490 0.80514 1.00000
  Mg4 Mg 0.50000 0.50000 0.00000 1.00000
  Mg5 Mg 0.69747 0.79843 0.39495 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
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