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PrDy(H3Pt)2

Alexandria ALEX

Alex-ID: agm007709261 · 空间群: C2/c (#15)

基础信息

化学式
PrDy(H3Pt)2
Alex-ID
agm007709261
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
225.62
ų
晶胞参数 a
6.1893
Å
晶胞参数 b
6.1893
Å
晶胞参数 c
6.4324
Å
α 角
77.44
°
β 角
77.44
°
γ 角
102.47
°

组成

元素组成(原子分数)
组成信息
化学式
PrDy(H3Pt)2
Pr
2.00 · 10.0%
Dy
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0098
eV/atom
形成能
-0.6625
eV/atom
校正后总能量
-95.2542
eV
原始总能量
-95.2542
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
6.6645
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_420_spg15

分解产物

PrH4Pt DyH3 DyPt3

计算时间

2024-05-04 03:37:39.893055

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: agm007709261).

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 agm007709261
data_agm007709261
_cell_length_a     6.18929
_cell_length_b     6.18929
_cell_length_c     6.43237
_cell_angle_alpha  77.44204
_cell_angle_beta   77.44204
_cell_angle_gamma  102.47229
_cell_volume       225.61917
_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
  Pr1 Pr 0.84394 0.15606 0.75000 1.00000
  Pr2 Pr 0.15606 0.84394 0.25000 1.00000
  Dy1 Dy 0.41155 0.58845 0.75000 1.00000
  Dy2 Dy 0.58845 0.41155 0.25000 1.00000
  H1 H 0.43861 0.91695 0.87552 1.00000
  H2 H 0.08305 0.56139 0.62448 1.00000
  H3 H 0.56139 0.08305 0.12448 1.00000
  H4 H 0.91695 0.43861 0.37552 1.00000
  H5 H 0.16504 0.21199 0.97533 1.00000
  H6 H 0.78801 0.83496 0.52467 1.00000
  H7 H 0.83496 0.78801 0.02467 1.00000
  H8 H 0.21199 0.16504 0.47533 1.00000
  H9 H 0.54495 0.31445 0.61843 1.00000
  H10 H 0.68555 0.45505 0.88157 1.00000
  H11 H 0.45505 0.68555 0.38157 1.00000
  H12 H 0.31445 0.54495 0.11843 1.00000
  Pt1 Pt 0.05622 0.32798 0.17587 1.00000
  Pt2 Pt 0.67202 0.94378 0.32413 1.00000
  Pt3 Pt 0.94378 0.67202 0.82413 1.00000
  Pt4 Pt 0.32798 0.05622 0.67587 1.00000
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