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SmCu(H2Pd)2

Alexandria ALEX

Alex-ID: agm007129083 · 空间群: P1 (#1)

基础信息

化学式
SmCu(H2Pd)2
Alex-ID
agm007129083
元素数
4
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
90.03
ų
晶胞参数 a
4.9640
Å
晶胞参数 b
4.7436
Å
晶胞参数 c
5.1246
Å
α 角
112.59
°
β 角
61.50
°
γ 角
120.14
°

组成

元素组成(原子分数)
组成信息
化学式
SmCu(H2Pd)2
Sm
1.00 · 12.5%
Cu
1.00 · 12.5%
H
4.00 · 50.0%
Pd
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0922
eV/atom
形成能
-0.3624
eV/atom
校正后总能量
-35.1271
eV
原始总能量
-35.1271
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1965
eV
费米能级态密度
1.2222
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_498_spg23

分解产物

SmH4Pd3 SmH4Pd Cu

计算时间

2024-03-05 11:33:29.068760

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: agm007129083).

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 agm007129083
data_agm007129083
_cell_length_a     4.96396
_cell_length_b     4.74364
_cell_length_c     5.12459
_cell_angle_alpha  112.59339
_cell_angle_beta   61.50246
_cell_angle_gamma  120.14336
_cell_volume       90.03322
_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 0.30058 0.83077 0.60421 1.00000
  Cu1 Cu 0.82283 0.24357 0.95048 1.00000
  H1 H 0.24054 0.37056 0.75829 1.00000
  H2 H 0.42246 0.97143 0.13282 1.00000
  H3 H 0.82564 0.65336 0.07693 1.00000
  H4 H 0.81243 0.88458 0.62778 1.00000
  Pd1 Pd 0.52533 0.58634 0.94024 1.00000
  Pd2 Pd 0.05018 0.07233 0.29630 1.00000
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