导航

HEAS Data Platform · 材料科学计算数据库

Sm(H4Pd)3

Alexandria ALEX

Alex-ID: agm007306889 · 空间群: P1 (#1)

基础信息

化学式
Sm(H4Pd)3
Alex-ID
agm007306889
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
151.40
ų
晶胞参数 a
5.1355
Å
晶胞参数 b
5.0967
Å
晶胞参数 c
6.8214
Å
α 角
100.66
°
β 角
88.38
°
γ 角
120.08
°

组成

元素组成(原子分数)
组成信息
化学式
Sm(H4Pd)3
Sm
1.00 · 6.3%
H
12.00 · 75.0%
Pd
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.1000
eV/atom
形成能
-0.1661
eV/atom
校正后总能量
-61.8367
eV
原始总能量
-61.8367
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
2.1657
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12_1013_spg1

分解产物

H4Pd SmH4Pd

计算时间

2025-05-27 23:47:50

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: agm007306889).

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 agm007306889
data_agm007306889
_cell_length_a     5.13548
_cell_length_b     5.09672
_cell_length_c     6.82139
_cell_angle_alpha  100.65866
_cell_angle_beta   88.38099
_cell_angle_gamma  120.07958
_cell_volume       151.39696
_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
  Sm1 Sm 0.03677 0.88751 0.95705 1.00000
  H1 H 0.75383 0.51183 0.64298 1.00000
  H2 H 0.51375 0.34735 0.98418 1.00000
  H3 H 0.77277 0.39426 0.68889 1.00000
  H4 H 0.57832 0.89841 0.98051 1.00000
  H5 H 0.07861 0.30277 0.26302 1.00000
  H6 H 0.42226 0.99902 0.29691 1.00000
  H7 H 0.93565 0.97152 0.66882 1.00000
  H8 H 0.27373 0.03149 0.37130 1.00000
  H9 H 0.06106 0.43834 0.97921 1.00000
  H10 H 0.75036 0.65855 0.26969 1.00000
  H11 H 0.26580 0.85017 0.63949 1.00000
  H12 H 0.34764 0.78986 0.69452 1.00000
  Pd1 Pd 0.94778 0.03701 0.42678 1.00000
  Pd2 Pd 0.40085 0.60339 0.12700 1.00000
  Pd3 Pd 0.73579 0.27852 0.13467 1.00000
获取直接链接