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Dy3HoZn

Alexandria ALEX

Alex-ID: agm005773227 · 空间群: Cmcm (#63)

基础信息

化学式
Dy3HoZn
Alex-ID
agm005773227
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
280.28
ų
晶胞参数 a
3.6184
Å
晶胞参数 b
5.3574
Å
晶胞参数 c
14.5712
Å
α 角
89.89
°
β 角
97.13
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3HoZn
Dy
6.00 · 60.0%
Ho
2.00 · 20.0%
Zn
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0169
eV/atom
形成能
-0.1218
eV/atom
校正后总能量
-40.5540
eV
原始总能量
-40.5540
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0153
eV
费米能级态密度
10.8856
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_6235_spg63

分解产物

DyHoZn Dy5Ho Dy2Zn

计算时间

2023-07-06 08:00:57.576986

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: agm005773227).

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 agm005773227
data_agm005773227
_cell_length_a     3.61844
_cell_length_b     5.35743
_cell_length_c     14.57118
_cell_angle_alpha  89.89243
_cell_angle_beta   97.13250
_cell_angle_gamma  90.00000
_cell_volume       280.28404
_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 0.04511 0.25350 0.09023 1.00000
  Dy2 Dy 0.95489 0.74650 0.90977 1.00000
  Dy3 Dy 0.34134 0.74854 0.68268 1.00000
  Dy4 Dy 0.65866 0.25146 0.31732 1.00000
  Dy5 Dy 0.12400 0.75207 0.24800 1.00000
  Dy6 Dy 0.87600 0.24793 0.75200 1.00000
  Ho1 Ho 0.73197 0.75034 0.46394 1.00000
  Ho2 Ho 0.26803 0.24966 0.53606 1.00000
  Zn1 Zn 0.53983 0.75634 0.07966 1.00000
  Zn2 Zn 0.46017 0.24366 0.92034 1.00000
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