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Sm(H3Pd2)2

Alexandria ALEX

Alex-ID: agm007337486 · 空间群: P1 (#1)

基础信息

化学式
Sm(H3Pd2)2
Alex-ID
agm007337486
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
111.24
ų
晶胞参数 a
4.9371
Å
晶胞参数 b
5.2548
Å
晶胞参数 c
5.0671
Å
α 角
89.17
°
β 角
115.19
°
γ 角
109.05
°

组成

元素组成(原子分数)
组成信息
化学式
Sm(H3Pd2)2
Sm
1.00 · 9.1%
H
6.00 · 54.5%
Pd
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0240
eV/atom
形成能
-0.3723
eV/atom
校正后总能量
-49.0289
eV
原始总能量
-49.0289
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
1.8436
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_233_spg1

分解产物

SmH4Pd3 H4Pd HPd

计算时间

2024-06-24 12:07:43.758935

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: agm007337486).

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 agm007337486
data_agm007337486
_cell_length_a     4.93708
_cell_length_b     5.25480
_cell_length_c     5.06712
_cell_angle_alpha  89.17108
_cell_angle_beta   115.19496
_cell_angle_gamma  109.04563
_cell_volume       111.24369
_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 0.92156 0.10126 0.13925 1.00000
  H1 H 0.41452 0.14600 0.69206 1.00000
  H2 H 0.81243 0.01836 0.56560 1.00000
  H3 H 0.41702 0.76659 0.03339 1.00000
  H4 H 0.42923 0.42370 0.23173 1.00000
  H5 H 0.79444 0.60902 0.83443 1.00000
  H6 H 0.06119 0.55476 0.45915 1.00000
  Pd1 Pd 0.41787 0.45141 0.87551 1.00000
  Pd2 Pd 0.40001 0.73730 0.38043 1.00000
  Pd3 Pd 0.11628 0.86683 0.74800 1.00000
  Pd4 Pd 0.71548 0.32468 0.54046 1.00000
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