导航

HEAS Data Platform · 材料科学计算数据库

Li7Dy3Hg4

Alexandria ALEX

Alex-ID: agm005703020 · 空间群: C2/m (#12)

基础信息

化学式
Li7Dy3Hg4
Alex-ID
agm005703020
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
291.64
ų
晶胞参数 a
4.8248
Å
晶胞参数 b
8.3974
Å
晶胞参数 c
8.4248
Å
α 角
65.33
°
β 角
73.36
°
γ 角
73.30
°

组成

元素组成(原子分数)
组成信息
化学式
Li7Dy3Hg4
Li
7.00 · 50.0%
Dy
3.00 · 21.4%
Hg
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0576
eV/atom
形成能
-0.2384
eV/atom
校正后总能量
-31.9894
eV
原始总能量
-31.9894
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
9.6638
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_31_spg12

分解产物

Li3Hg LiDyHg Dy2Hg

计算时间

2023-06-29 17:02:07.230097

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: agm005703020).

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 agm005703020
data_agm005703020
_cell_length_a     4.82480
_cell_length_b     8.39743
_cell_length_c     8.42478
_cell_angle_alpha  65.33465
_cell_angle_beta   73.36068
_cell_angle_gamma  73.30490
_cell_volume       291.63549
_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
  Li1 Li 0.34396 0.80345 0.50862 1.00000
  Li2 Li 0.50586 0.16307 0.82522 1.00000
  Li3 Li 0.85745 0.34318 0.94191 1.00000
  Li4 Li 0.65604 0.19655 0.49138 1.00000
  Li5 Li 0.14255 0.65682 0.05809 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Li7 Li 0.49414 0.83693 0.17478 1.00000
  Dy1 Dy 0.27469 0.22394 0.22669 1.00000
  Dy2 Dy 0.72531 0.77606 0.77331 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.64916 0.49731 0.20438 1.00000
  Hg2 Hg 0.35084 0.50269 0.79562 1.00000
  Hg3 Hg 0.86216 0.93447 0.34121 1.00000
  Hg4 Hg 0.13784 0.06553 0.65879 1.00000
获取直接链接