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Dy2H5S2

Alexandria ALEX

Alex-ID: agm007285288 · 空间群: C2/m (#12)

基础信息

化学式
Dy2H5S2
Alex-ID
agm007285288
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
128.73
ų
晶胞参数 a
4.3926
Å
晶胞参数 b
4.3926
Å
晶胞参数 c
8.7101
Å
α 角
76.24
°
β 角
76.24
°
γ 角
52.60
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2H5S2
Dy
2.00 · 22.2%
H
5.00 · 55.6%
S
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.3645
eV/atom
形成能
-0.8497
eV/atom
校正后总能量
-41.3085
eV
原始总能量
-39.9815
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
2.2870
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_298_spg12

分解产物

DyHS H2

计算时间

2024-05-29 06:48:57.591894

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: agm007285288).

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 agm007285288
data_agm007285288
_cell_length_a     4.39259
_cell_length_b     4.39259
_cell_length_c     8.71010
_cell_angle_alpha  76.24229
_cell_angle_beta   76.24229
_cell_angle_gamma  52.60303
_cell_volume       128.73085
_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 0.76247 0.76247 0.67209 1.00000
  Dy2 Dy 0.23753 0.23753 0.32791 1.00000
  H1 H 0.71289 0.71289 0.44221 1.00000
  H2 H 0.28711 0.28711 0.55779 1.00000
  H3 H 0.35403 0.35403 0.99878 1.00000
  H4 H 0.64597 0.64597 0.00122 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  S1 S 0.40440 0.40440 0.83132 1.00000
  S2 S 0.59560 0.59560 0.16868 1.00000
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