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DyBH6

Alexandria ALEX

Alex-ID: agm079367462 · 空间群: C2 (#5)

基础信息

化学式
DyBH6
Alex-ID
agm079367462
元素数
3
位点数
8
空间群
C2 (#5)
晶系
monoclinic
体积
84.01
ų
晶胞参数 a
3.7460
Å
晶胞参数 b
3.7477
Å
晶胞参数 c
6.5438
Å
α 角
108.56
°
β 角
75.27
°
γ 角
90.94
°

组成

元素组成(原子分数)
组成信息
化学式
DyBH6
Dy
1.00 · 12.5%
B
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.4132
eV/atom
形成能
-0.0948
eV/atom
校正后总能量
-31.4779
eV
原始总能量
-31.4779
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0315
eV
费米能级态密度
1.1090
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_236_spg2

分解产物

DyH3 Dy(BH4)3

计算时间

2025-06-26 14:08:35

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: agm079367462).

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 agm079367462
data_agm079367462
_cell_length_a     3.74596
_cell_length_b     3.74768
_cell_length_c     6.54378
_cell_angle_alpha  108.56218
_cell_angle_beta   75.26739
_cell_angle_gamma  90.93798
_cell_volume       84.01451
_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 0.68879 0.52931 0.21916 1.00000
  B1 B 0.21085 0.00710 0.21925 1.00000
  H1 H 0.33654 0.83049 0.58614 1.00000
  H2 H 0.47956 0.73626 0.62451 1.00000
  H3 H 0.12144 0.33724 0.35301 1.00000
  H4 H 0.01182 0.96469 0.08569 1.00000
  H5 H 0.75870 0.51162 0.84881 1.00000
  H6 H 0.89230 0.33328 0.81343 1.00000
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