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SmNi2H7

Alexandria ALEX

Alex-ID: agm006199799 · 空间群: P4/mmm (#123)

基础信息

化学式
SmNi2H7
Alex-ID
agm006199799
元素数
3
位点数
10
空间群
P4/mmm (#123)
晶系
tetragonal
体积
82.88
ų
晶胞参数 a
4.6915
Å
晶胞参数 b
10.5844
Å
晶胞参数 c
3.3239
Å
α 角
71.75
°
β 角
44.78
°
γ 角
102.69
°

组成

元素组成(原子分数)
组成信息
化学式
SmNi2H7
Ni
2.00 · 20.0%
Sm
1.00 · 10.0%
H
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.2346
eV/atom
形成能
-0.1873
eV/atom
校正后总能量
-40.8429
eV
原始总能量
-40.8429
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1139
eV
费米能级态密度
2.5785
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_523_spg12

分解产物

Sm(NiH3)2 H2

计算时间

2023-11-24 09:05:16

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: agm006199799).

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 agm006199799
data_agm006199799
_cell_length_a     4.69151
_cell_length_b     10.58442
_cell_length_c     3.32393
_cell_angle_alpha  71.75346
_cell_angle_beta   44.77786
_cell_angle_gamma  102.69311
_cell_volume       82.87952
_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
  Ni1 Ni 0.91160 0.70826 0.87987 1.00000
  Ni2 Ni 0.08840 0.29174 0.12014 1.00000
  Sm1 Sm 0.00001 0.00000 0.99999 1.00000
  H1 H 0.50001 0.50001 0.49999 1.00000
  H2 H 0.43357 0.71913 0.34712 1.00000
  H3 H 0.68770 0.09230 0.72149 1.00000
  H4 H 0.31233 0.90772 0.27846 1.00000
  H5 H 0.93340 0.71996 0.34665 1.00000
  H6 H 0.06658 0.28003 0.65338 1.00000
  H7 H 0.56641 0.28086 0.65291 1.00000
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