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Dy(H2Pt)4

Alexandria ALEX

Alex-ID: agm006571237 · 空间群: C2/m (#12)

基础信息

化学式
Dy(H2Pt)4
Alex-ID
agm006571237
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
142.65
ų
晶胞参数 a
7.4624
Å
晶胞参数 b
7.4624
Å
晶胞参数 c
5.2177
Å
α 角
50.75
°
β 角
50.75
°
γ 角
41.86
°

组成

元素组成(原子分数)
组成信息
化学式
Dy(H2Pt)4
Dy
1.00 · 7.7%
H
8.00 · 61.5%
Pt
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1374
eV/atom
形成能
-0.2322
eV/atom
校正后总能量
-57.8927
eV
原始总能量
-57.8927
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.7105
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_524_spg12

分解产物

Dy(H3Pt)4 DyPt3 Pt

计算时间

2024-02-29 16:18:56.623977

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: agm006571237).

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 agm006571237
data_agm006571237
_cell_length_a     7.46238
_cell_length_b     7.46238
_cell_length_c     5.21771
_cell_angle_alpha  50.75441
_cell_angle_beta   50.75441
_cell_angle_gamma  41.86159
_cell_volume       142.64631
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.94045 0.44092 0.29919 1.00000
  H2 H 0.44092 0.94045 0.29919 1.00000
  H3 H 0.39397 0.39397 0.13094 1.00000
  H4 H 0.89118 0.89118 0.07741 1.00000
  H5 H 0.10882 0.10882 0.92259 1.00000
  H6 H 0.60603 0.60603 0.86906 1.00000
  H7 H 0.55908 0.05955 0.70081 1.00000
  H8 H 0.05955 0.55908 0.70081 1.00000
  Pt1 Pt 0.75426 0.24574 0.00000 1.00000
  Pt2 Pt 0.24574 0.75426 0.00000 1.00000
  Pt3 Pt 0.21870 0.21870 0.03767 1.00000
  Pt4 Pt 0.78130 0.78130 0.96233 1.00000
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