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SrDy(H3Au)2

Alexandria ALEX

Alex-ID: agm007473947 · 空间群: C2/c (#15)

基础信息

化学式
SrDy(H3Au)2
Alex-ID
agm007473947
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
271.43
ų
晶胞参数 a
6.5802
Å
晶胞参数 b
6.5802
Å
晶胞参数 c
7.3053
Å
α 角
67.91
°
β 角
112.09
°
γ 角
99.69
°

组成

元素组成(原子分数)
组成信息
化学式
SrDy(H3Au)2
Sr
2.00 · 10.0%
Dy
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1592
eV/atom
形成能
-0.3736
eV/atom
校正后总能量
-72.0452
eV
原始总能量
-72.0452
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
2.0838
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_13_spg15

分解产物

Sr2(H2Au)3 SrAu5 DyH3 H6Au

计算时间

2025-05-27 20:36:58

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: agm007473947).

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 agm007473947
data_agm007473947
_cell_length_a     6.58021
_cell_length_b     6.58021
_cell_length_c     7.30526
_cell_angle_alpha  67.90514
_cell_angle_beta   112.09486
_cell_angle_gamma  99.68512
_cell_volume       271.42725
_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
  Sr1 Sr 0.61892 0.61892 0.25000 1.00000
  Sr2 Sr 0.38108 0.38108 0.75000 1.00000
  Dy1 Dy 0.13871 0.13871 0.25000 1.00000
  Dy2 Dy 0.86129 0.86129 0.75000 1.00000
  H1 H 0.59097 0.89510 0.44188 1.00000
  H2 H 0.89510 0.59097 0.05812 1.00000
  H3 H 0.40903 0.10490 0.55812 1.00000
  H4 H 0.10490 0.40903 0.94188 1.00000
  H5 H 0.78055 0.23149 0.55469 1.00000
  H6 H 0.23149 0.78055 0.94531 1.00000
  H7 H 0.21945 0.76851 0.44531 1.00000
  H8 H 0.76851 0.21945 0.05469 1.00000
  H9 H 0.42949 0.28598 0.14424 1.00000
  H10 H 0.28598 0.42949 0.35576 1.00000
  H11 H 0.57051 0.71402 0.85576 1.00000
  H12 H 0.71402 0.57051 0.64424 1.00000
  Au1 Au 0.89356 0.32391 0.76120 1.00000
  Au2 Au 0.32391 0.89356 0.73880 1.00000
  Au3 Au 0.10644 0.67609 0.23880 1.00000
  Au4 Au 0.67609 0.10644 0.26120 1.00000
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