DyH8PtRh2

Alexandria ALEX

Alex-ID: agm007273610 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

DyH8PtRh2

Alex-ID

agm007273610

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

106.90

Å³

晶胞参数 a

4.7027

晶胞参数 b

5.0573

晶胞参数 c

4.6550

α 角

81.04

β 角

79.33

γ 角

82.62

组成

元素组成（原子分数）

组成信息

化学式

DyH8PtRh2

1.00 · 8.3%

8.00 · 66.7%

1.00 · 8.3%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.1005

eV/atom

形成能

-0.2851

eV/atom

校正后总能量

-54.7338

原始总能量

-54.7338

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.0114

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_1264_spg2

分解产物

Dy(H3Pt)4 DyH6Rh DyPt3 H8Rh3

计算时间

2024-03-16 05:28:05.103100

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: agm007273610).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007273610
data_agm007273610
_cell_length_a     4.70274
_cell_length_b     5.05730
_cell_length_c     4.65497
_cell_angle_alpha  81.04442
_cell_angle_beta   79.33433
_cell_angle_gamma  82.62334
_cell_volume       106.90391
_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 0.00000 0.50000 1.00000
  H1 H 0.92195 0.73899 0.29047 1.00000
  H2 H 0.53048 0.29341 0.04592 1.00000
  H3 H 0.98344 0.22215 0.25416 1.00000
  H4 H 0.07805 0.26101 0.70953 1.00000
  H5 H 0.46952 0.70659 0.95408 1.00000
  H6 H 0.01656 0.77785 0.74584 1.00000
  H7 H 0.64922 0.42123 0.58792 1.00000
  H8 H 0.35078 0.57877 0.41208 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.30091 0.48646 0.79911 1.00000
  Rh2 Rh 0.69909 0.51354 0.20089 1.00000

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