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Dy4PtPb8

Alexandria ALEX

Alex-ID: agm097806984 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
Dy4PtPb8
Alex-ID
agm097806984
元素数
3
位点数
13
空间群
Amm2 (#38)
晶系
orthorhombic
体积
376.27
ų
晶胞参数 a
4.7861
Å
晶胞参数 b
9.9260
Å
晶胞参数 c
8.8335
Å
α 角
63.72
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Dy4PtPb8
Dy
4.00 · 30.8%
Pt
1.00 · 7.7%
Pb
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1134
eV/atom
形成能
-0.3485
eV/atom
校正后总能量
-58.6996
eV
原始总能量
-58.6996
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0179
eV
费米能级态密度
7.8435
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1223_spg38

分解产物

Dy3Pt2Pb3 Dy2Pb5 Pb

计算时间

2025-06-15 05:16:01

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: agm097806984).

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 agm097806984
data_agm097806984
_cell_length_a     4.78606
_cell_length_b     9.92598
_cell_length_c     8.83349
_cell_angle_alpha  63.71988
_cell_angle_beta   89.99881
_cell_angle_gamma  90.00331
_cell_volume       376.27254
_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 0.07694 0.90149 0.04917 1.00000
  Dy2 Dy 0.07695 0.56235 0.97841 1.00000
  Dy3 Dy 0.07696 0.56161 0.45934 1.00000
  Dy4 Dy 0.07696 0.89144 0.55398 1.00000
  Pt1 Pt 0.57695 0.07216 0.96439 1.00000
  Pb1 Pb 0.57685 0.27256 0.12119 1.00000
  Pb2 Pb 0.57695 0.61466 0.19268 1.00000
  Pb3 Pb 0.57698 0.58129 0.70890 1.00000
  Pb4 Pb 0.57688 0.27077 0.60705 1.00000
  Pb5 Pb 0.57693 0.87056 0.32599 1.00000
  Pb6 Pb 0.07683 0.25237 0.37350 1.00000
  Pb7 Pb 0.07688 0.27894 0.86113 1.00000
  Pb8 Pb 0.57693 0.86978 0.80426 1.00000
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