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SmDyH6

Alexandria ALEX

Alex-ID: agm076265271 · 空间群: R3m (#160)

基础信息

化学式
SmDyH6
Alex-ID
agm076265271
元素数
3
位点数
8
空间群
R3m (#160)
晶系
trigonal
体积
82.34
ų
晶胞参数 a
4.0203
Å
晶胞参数 b
4.0216
Å
晶胞参数 c
7.4899
Å
α 角
57.57
°
β 角
57.54
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
SmDyH6
Sm
1.00 · 12.5%
Dy
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1576
eV/atom
形成能
-0.5371
eV/atom
校正后总能量
-33.0625
eV
原始总能量
-33.0625
eV

电子结构

间接带隙
1.1841
eV
直接带隙
1.7243
eV
费米能级态密度
-0.0008
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_236_spg2

分解产物

SmH3 DyH3

计算时间

2025-06-26 05:16:29

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: agm076265271).

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 agm076265271
data_agm076265271
_cell_length_a     4.02034
_cell_length_b     4.02164
_cell_length_c     7.48986
_cell_angle_alpha  57.57297
_cell_angle_beta   57.54273
_cell_angle_gamma  60.00727
_cell_volume       82.33563
_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 0.40869 0.28339 0.12141 1.00000
  Dy1 Dy 0.44146 0.31698 0.57203 1.00000
  H1 H 0.29692 0.67598 0.28466 1.00000
  H2 H 0.67929 0.55480 0.71546 1.00000
  H3 H 0.80135 0.67607 0.28443 1.00000
  H4 H 0.18667 0.06108 0.95473 1.00000
  H5 H 0.80113 0.17136 0.28491 1.00000
  H6 H 0.13449 0.01034 0.53237 1.00000
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