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Dy8MgAg4

Alexandria ALEX

Alex-ID: agm097709503 · 空间群: Pm (#6)

基础信息

化学式
Dy8MgAg4
Alex-ID
agm097709503
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
347.19
ų
晶胞参数 a
3.6706
Å
晶胞参数 b
10.3428
Å
晶胞参数 c
10.4270
Å
α 角
118.71
°
β 角
89.94
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
Dy8MgAg4
Dy
8.00 · 61.5%
Mg
1.00 · 7.7%
Ag
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1578
eV/atom
形成能
-0.0532
eV/atom
校正后总能量
-50.5206
eV
原始总能量
-50.5206
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0397
eV
费米能级态密度
12.8297
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1504_spg8

分解产物

Dy2Mg Dy DyAg

计算时间

2025-06-16 18:26:24

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: agm097709503).

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 agm097709503
data_agm097709503
_cell_length_a     3.67063
_cell_length_b     10.34277
_cell_length_c     10.42697
_cell_angle_alpha  118.70973
_cell_angle_beta   89.94267
_cell_angle_gamma  90.01754
_cell_volume       347.18979
_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 0.69270 0.55279 0.90221 1.00000
  Dy2 Dy 0.69300 0.15738 0.78694 1.00000
  Dy3 Dy 0.69247 0.69970 0.29204 1.00000
  Dy4 Dy 0.69198 0.13796 0.29952 1.00000
  Dy5 Dy 0.19395 0.81958 0.61161 1.00000
  Dy6 Dy 0.19369 0.32897 0.61516 1.00000
  Dy7 Dy 0.19264 0.84382 0.11827 1.00000
  Dy8 Dy 0.19284 0.43694 0.33715 1.00000
  Mg1 Mg 0.69346 0.89395 0.89192 1.00000
  Ag1 Ag 0.19265 0.13263 0.03822 1.00000
  Ag2 Ag 0.19196 0.41990 0.03529 1.00000
  Ag3 Ag 0.18525 0.99760 0.45877 1.00000
  Ag4 Ag 0.69342 0.57878 0.61291 1.00000
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