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Dy3Ga7Pt4

Alexandria ALEX

Alex-ID: agm005695080 · 空间群: C2/m (#12)

基础信息

化学式
Dy3Ga7Pt4
Alex-ID
agm005695080
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
259.73
ų
晶胞参数 a
4.2960
Å
晶胞参数 b
8.2078
Å
晶胞参数 c
8.3258
Å
α 角
68.77
°
β 角
75.05
°
γ 角
74.83
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3Ga7Pt4
Dy
3.00 · 21.4%
Ga
7.00 · 50.0%
Pt
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0225
eV/atom
形成能
-0.8781
eV/atom
校正后总能量
-71.6614
eV
原始总能量
-71.6614
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0389
eV
费米能级态密度
6.4182
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_31_spg12

分解产物

Dy3Ga6Pt5 DyGa2Pt Dy(Ga2Pt)2

计算时间

2023-06-29 16:13:24.169271

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: agm005695080).

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 agm005695080
data_agm005695080
_cell_length_a     4.29605
_cell_length_b     8.20785
_cell_length_c     8.32582
_cell_angle_alpha  68.76793
_cell_angle_beta   75.04884
_cell_angle_gamma  74.82882
_cell_volume       259.73096
_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 0.30715 0.18779 0.19790 1.00000
  Dy2 Dy 0.69285 0.81221 0.80210 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.32046 0.82496 0.53411 1.00000
  Ga2 Ga 0.50029 0.20835 0.79106 1.00000
  Ga3 Ga 0.84506 0.38112 0.92875 1.00000
  Ga4 Ga 0.67954 0.17504 0.46589 1.00000
  Ga5 Ga 0.15494 0.61888 0.07125 1.00000
  Ga6 Ga 0.00000 0.00000 0.00000 1.00000
  Ga7 Ga 0.49971 0.79165 0.20894 1.00000
  Pt1 Pt 0.65647 0.46864 0.21842 1.00000
  Pt2 Pt 0.34353 0.53136 0.78158 1.00000
  Pt3 Pt 0.87685 0.89602 0.35027 1.00000
  Pt4 Pt 0.12315 0.10398 0.64973 1.00000
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