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DyH8Se3

Alexandria ALEX

Alex-ID: agm006475751 · 空间群: P1 (#1)

基础信息

化学式
DyH8Se3
Alex-ID
agm006475751
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
193.06
ų
晶胞参数 a
4.4977
Å
晶胞参数 b
7.3803
Å
晶胞参数 c
9.2729
Å
α 角
40.80
°
β 角
76.39
°
γ 角
73.86
°

组成

元素组成(原子分数)
组成信息
化学式
DyH8Se3
H
8.00 · 66.7%
Se
3.00 · 25.0%
Dy
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0707
eV/atom
形成能
-0.3682
eV/atom
校正后总能量
-45.4113
eV
原始总能量
-45.4113
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
0.6159
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_735_spg1

分解产物

H3Se Dy2Se3 H2

计算时间

2024-01-31 17:55:42

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: agm006475751).

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 agm006475751
data_agm006475751
_cell_length_a     4.49770
_cell_length_b     7.38033
_cell_length_c     9.27289
_cell_angle_alpha  40.80471
_cell_angle_beta   76.38740
_cell_angle_gamma  73.85570
_cell_volume       193.06396
_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
  H1 H 0.35240 0.27472 0.64072 1.00000
  H2 H 0.73558 0.00212 0.97119 1.00000
  H3 H 0.95369 0.11391 0.34829 1.00000
  H4 H 0.03355 0.36277 0.93837 1.00000
  H5 H 0.79925 0.00624 0.03845 1.00000
  H6 H 0.41456 0.81490 0.36753 1.00000
  H7 H 0.19231 0.38872 0.88213 1.00000
  H8 H 0.11483 0.15480 0.31698 1.00000
  Se1 Se 0.42957 0.61307 0.07772 1.00000
  Se2 Se 0.41157 0.09739 0.60718 1.00000
  Se3 Se 0.69312 0.67378 0.50009 1.00000
  Dy1 Dy 0.86958 0.49762 0.31133 1.00000
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