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Dy3AsPt5

Alexandria ALEX

Alex-ID: agm072561401 · 空间群: Pm (#6)

基础信息

化学式
Dy3AsPt5
Alex-ID
agm072561401
元素数
3
位点数
9
空间群
Pm (#6)
晶系
monoclinic
体积
186.96
ų
晶胞参数 a
4.2589
Å
晶胞参数 b
5.6857
Å
晶胞参数 c
7.9960
Å
α 角
105.07
°
β 角
90.00
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3AsPt5
Dy
3.00 · 33.3%
As
1.00 · 11.1%
Pt
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1261
eV/atom
形成能
-1.0374
eV/atom
校正后总能量
-58.2373
eV
原始总能量
-58.2373
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1096
eV
费米能级态密度
3.7754
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_877_spg8

分解产物

DyPt2 DyPt3 DyAs

计算时间

2024-09-25 18:50:45.531591

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: agm072561401).

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 agm072561401
data_agm072561401
_cell_length_a     4.25891
_cell_length_b     5.68571
_cell_length_c     7.99598
_cell_angle_alpha  105.06997
_cell_angle_beta   89.99536
_cell_angle_gamma  89.98865
_cell_volume       186.96340
_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 0.94444 0.28067 0.06869 1.00000
  Dy2 Dy 0.94427 0.66811 0.58884 1.00000
  Dy3 Dy 0.44437 0.12208 0.43622 1.00000
  As1 As 0.44469 0.85246 0.06227 1.00000
  Pt1 Pt 0.44423 0.00448 0.80351 1.00000
  Pt2 Pt 0.94416 0.20791 0.68358 1.00000
  Pt3 Pt 0.94467 0.81815 0.22399 1.00000
  Pt4 Pt 0.44461 0.54990 0.31436 1.00000
  Pt5 Pt 0.44402 0.49636 0.81882 1.00000
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