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LiDy(H3Pd)2

Alexandria ALEX

Alex-ID: agm007454793 · 空间群: C2/c (#15)

基础信息

化学式
LiDy(H3Pd)2
Alex-ID
agm007454793
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
193.21
ų
晶胞参数 a
6.4815
Å
晶胞参数 b
6.4815
Å
晶胞参数 c
4.7607
Å
α 角
79.45
°
β 角
100.55
°
γ 角
90.34
°

组成

元素组成(原子分数)
组成信息
化学式
LiDy(H3Pd)2
Li
2.00 · 10.0%
Dy
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0964
eV/atom
形成能
-0.4042
eV/atom
校正后总能量
-80.7667
eV
原始总能量
-80.7667
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0791
eV
费米能级态密度
0.7818
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

Dy(HPd)4 LiH2Pd LiH3Pd DyH3

计算时间

2025-05-27 02:54:57

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: agm007454793).

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 agm007454793
data_agm007454793
_cell_length_a     6.48149
_cell_length_b     6.48149
_cell_length_c     4.76070
_cell_angle_alpha  79.44697
_cell_angle_beta   100.55303
_cell_angle_gamma  90.34108
_cell_volume       193.20842
_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 0.54882 0.54882 0.75000 1.00000
  Li2 Li 0.45118 0.45118 0.25000 1.00000
  Dy1 Dy 0.17916 0.17916 0.75000 1.00000
  Dy2 Dy 0.82084 0.82084 0.25000 1.00000
  H1 H 0.50120 0.92450 0.72781 1.00000
  H2 H 0.92450 0.50120 0.77219 1.00000
  H3 H 0.49880 0.07550 0.27219 1.00000
  H4 H 0.07550 0.49880 0.22781 1.00000
  H5 H 0.85668 0.11565 0.92288 1.00000
  H6 H 0.11565 0.85668 0.57712 1.00000
  H7 H 0.14332 0.88435 0.07712 1.00000
  H8 H 0.88435 0.14332 0.42288 1.00000
  H9 H 0.45783 0.31510 0.61316 1.00000
  H10 H 0.31510 0.45783 0.88684 1.00000
  H11 H 0.54217 0.68490 0.38684 1.00000
  H12 H 0.68490 0.54217 0.11316 1.00000
  Pd1 Pd 0.87051 0.33943 0.10373 1.00000
  Pd2 Pd 0.33943 0.87051 0.39627 1.00000
  Pd3 Pd 0.12949 0.66057 0.89627 1.00000
  Pd4 Pd 0.66057 0.12949 0.60373 1.00000
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