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SmNb(H3Au)2

Alexandria ALEX

Alex-ID: agm007686530 · 空间群: Cm (#8)

基础信息

化学式
SmNb(H3Au)2
Alex-ID
agm007686530
元素数
4
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
106.83
ų
晶胞参数 a
6.2006
Å
晶胞参数 b
6.2006
Å
晶胞参数 c
6.3480
Å
α 角
57.98
°
β 角
122.02
°
γ 角
148.36
°

组成

元素组成(原子分数)
组成信息
化学式
SmNb(H3Au)2
Sm
1.00 · 10.0%
Nb
1.00 · 10.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1550
eV/atom
形成能
-0.2334
eV/atom
校正后总能量
-43.1205
eV
原始总能量
-43.1205
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0144
eV
费米能级态密度
1.9534
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_3013_spg8

分解产物

SmH3 NbH2 Sm14Au51 H6Au

计算时间

2025-04-29 17:41:30

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: agm007686530).

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 agm007686530
data_agm007686530
_cell_length_a     6.20056
_cell_length_b     6.20056
_cell_length_c     6.34803
_cell_angle_alpha  57.98362
_cell_angle_beta   122.01638
_cell_angle_gamma  148.36417
_cell_volume       106.82689
_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 0.46911 0.53089 0.53021 1.00000
  Nb1 Nb 0.04119 0.95881 0.10499 1.00000
  H1 H 0.98325 0.01675 0.76892 1.00000
  H2 H 0.57265 0.42735 0.28236 1.00000
  H3 H 0.21517 0.78483 0.42385 1.00000
  H4 H 0.96449 0.03551 0.28597 1.00000
  H5 H 0.44585 0.55415 0.90124 1.00000
  H6 H 0.83212 0.16788 0.40531 1.00000
  Au1 Au 0.72336 0.27664 0.05800 1.00000
  Au2 Au 0.25440 0.74560 0.73915 1.00000
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