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SmDyH17

Alexandria ALEX

Alex-ID: agm097196384 · 空间群: P1 (#1)

基础信息

化学式
SmDyH17
Alex-ID
agm097196384
元素数
3
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
188.57
ų
晶胞参数 a
5.7013
Å
晶胞参数 b
6.8009
Å
晶胞参数 c
5.6819
Å
α 角
68.42
°
β 角
89.52
°
γ 角
68.50
°

组成

元素组成(原子分数)
组成信息
化学式
SmDyH17
Sm
1.00 · 5.3%
Dy
1.00 · 5.3%
H
17.00 · 89.5%

能量与稳定性

凸包上方能量
0.1175
eV/atom
形成能
-0.1750
eV/atom
校正后总能量
-67.7269
eV
原始总能量
-67.7269
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
2.1066
总磁矩
0.0000
μB

其他信息

原型 ID

ABC17_16_spg1

分解产物

SmH3 DyH3 H2

计算时间

2025-05-28 19:01:11

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: agm097196384).

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 agm097196384
data_agm097196384
_cell_length_a     5.70126
_cell_length_b     6.80087
_cell_length_c     5.68190
_cell_angle_alpha  68.42453
_cell_angle_beta   89.52322
_cell_angle_gamma  68.50055
_cell_volume       188.57018
_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
  Sm1 Sm 0.36389 0.45758 0.26308 1.00000
  Dy1 Dy 0.76256 0.71470 0.66130 1.00000
  H1 H 0.23599 0.87902 0.02288 1.00000
  H2 H 0.99281 0.30913 0.77791 1.00000
  H3 H 0.96177 0.97381 0.53483 1.00000
  H4 H 0.07475 0.87114 0.63449 1.00000
  H5 H 0.89733 0.30600 0.87551 1.00000
  H6 H 0.13855 0.88068 0.11766 1.00000
  H7 H 0.02680 0.31423 0.27966 1.00000
  H8 H 0.55865 0.59617 0.46232 1.00000
  H9 H 0.39844 0.30394 0.93259 1.00000
  H10 H 0.49787 0.20127 0.04599 1.00000
  H11 H 0.06773 0.58848 0.94961 1.00000
  H12 H 0.13419 0.21219 0.38615 1.00000
  H13 H 0.58464 0.57484 0.96823 1.00000
  H14 H 0.04791 0.60214 0.44748 1.00000
  H15 H 0.55043 0.07833 0.46799 1.00000
  H16 H 0.74886 0.86021 0.98283 1.00000
  H17 H 0.64217 0.96150 0.87483 1.00000
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