导航

HEAS Data Platform · 材料科学计算数据库

DyGa2Pt

Alexandria ALEX

Alex-ID: agm005698032 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
DyGa2Pt
Alex-ID
agm005698032
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
305.13
ų
晶胞参数 a
5.5267
Å
晶胞参数 b
6.7887
Å
晶胞参数 c
8.1328
Å
α 角
90.00
°
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
DyGa2Pt
Dy
4.00 · 25.0%
Ga
8.00 · 50.0%
Pt
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0951
eV/atom
形成能
-0.8290
eV/atom
校正后总能量
-80.2661
eV
原始总能量
-80.2661
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0125
eV
费米能级态密度
8.1800
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_50_spg62

分解产物

DyGa2Pt

计算时间

2023-07-12 01:31:31.686301

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: agm005698032).

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 agm005698032
data_agm005698032
_cell_length_a     5.52667
_cell_length_b     6.78868
_cell_length_c     8.13282
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.13390
_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 0.37352 0.25000 0.04264 1.00000
  Dy2 Dy 0.87352 0.75000 0.45736 1.00000
  Dy3 Dy 0.62648 0.75000 0.95736 1.00000
  Dy4 Dy 0.12648 0.25000 0.54264 1.00000
  Ga1 Ga 0.87910 0.05235 0.18551 1.00000
  Ga2 Ga 0.37910 0.94765 0.31449 1.00000
  Ga3 Ga 0.12090 0.55235 0.81449 1.00000
  Ga4 Ga 0.62090 0.44765 0.68551 1.00000
  Ga5 Ga 0.12090 0.94765 0.81449 1.00000
  Ga6 Ga 0.62090 0.05235 0.68551 1.00000
  Ga7 Ga 0.87910 0.44765 0.18551 1.00000
  Ga8 Ga 0.37910 0.55235 0.31449 1.00000
  Pt1 Pt 0.63377 0.25000 0.40871 1.00000
  Pt2 Pt 0.13377 0.75000 0.09129 1.00000
  Pt3 Pt 0.36623 0.75000 0.59129 1.00000
  Pt4 Pt 0.86623 0.25000 0.90871 1.00000
获取直接链接