导航

HEAS Data Platform · 材料科学计算数据库

Dy8H3C4

Alexandria ALEX

Alex-ID: agm006364014 · 空间群: C2/m (#12)

基础信息

化学式
Dy8H3C4
Alex-ID
agm006364014
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
260.87
ų
晶胞参数 a
7.2042
Å
晶胞参数 b
7.2042
Å
晶胞参数 c
7.1225
Å
α 角
60.35
°
β 角
60.35
°
γ 角
91.39
°

组成

元素组成(原子分数)
组成信息
化学式
Dy8H3C4
Dy
8.00 · 53.3%
H
3.00 · 20.0%
C
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.1023
eV/atom
形成能
-0.3369
eV/atom
校正后总能量
-88.4985
eV
原始总能量
-88.4985
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
10.8947
总磁矩
-0.0005
μB

其他信息

原型 ID

A3B4C8_5_spg12

分解产物

Dy4C5 DyH2 Dy2C

计算时间

2024-02-24 08:18:31

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: agm006364014).

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 agm006364014
data_agm006364014
_cell_length_a     7.20425
_cell_length_b     7.20425
_cell_length_c     7.12248
_cell_angle_alpha  60.34861
_cell_angle_beta   60.34861
_cell_angle_gamma  91.39393
_cell_volume       260.86974
_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 0.76448 0.76448 0.48864 1.00000
  Dy2 Dy 0.23883 0.76117 0.00000 1.00000
  Dy3 Dy 0.75981 0.75981 0.98949 1.00000
  Dy4 Dy 0.23944 0.76056 0.50000 1.00000
  Dy5 Dy 0.76056 0.23944 0.50000 1.00000
  Dy6 Dy 0.24019 0.24019 0.01051 1.00000
  Dy7 Dy 0.76117 0.23883 0.00000 1.00000
  Dy8 Dy 0.23552 0.23552 0.51136 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
  H3 H 0.50000 0.50000 0.50000 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
  C4 C 0.00000 0.50000 0.00000 1.00000
获取直接链接