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Sr(Sm2H5)2

Alexandria ALEX

Alex-ID: agm006480065 · 空间群: I4/mmm (#139)

基础信息

化学式
Sr(Sm2H5)2
Alex-ID
agm006480065
元素数
3
位点数
15
空间群
I4/mmm (#139)
晶系
tetragonal
体积
201.61
ų
晶胞参数 a
13.9695
Å
晶胞参数 b
13.9695
Å
晶胞参数 c
13.9695
Å
α 角
164.22
°
β 角
164.22
°
γ 角
22.39
°

组成

元素组成(原子分数)
组成信息
化学式
Sr(Sm2H5)2
Sr
1.00 · 6.7%
Sm
4.00 · 26.7%
H
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.0206
eV/atom
形成能
-0.7065
eV/atom
校正后总能量
-63.5786
eV
原始总能量
-63.5786
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0956
eV
费米能级态密度
3.6230
总磁矩
0.0001
μB

其他信息

原型 ID

AB4C10_2_spg69

分解产物

SmH2 SrH2

计算时间

2024-02-26 10:34:02

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: agm006480065).

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 agm006480065
data_agm006480065
_cell_length_a     13.96951
_cell_length_b     13.96951
_cell_length_c     13.96951
_cell_angle_alpha  164.21831
_cell_angle_beta   164.21831
_cell_angle_gamma  22.39039
_cell_volume       201.61088
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.39588 0.39588 0.00000 1.00000
  Sm2 Sm 0.79850 0.79850 0.00000 1.00000
  Sm3 Sm 0.20150 0.20150 0.00000 1.00000
  Sm4 Sm 0.60412 0.60412 0.00000 1.00000
  H1 H 0.65302 0.15302 0.50000 1.00000
  H2 H 0.05653 0.55653 0.50000 1.00000
  H3 H 0.44347 0.94347 0.50000 1.00000
  H4 H 0.84698 0.34698 0.50000 1.00000
  H5 H 0.25000 0.75000 0.50000 1.00000
  H6 H 0.55653 0.05653 0.50000 1.00000
  H7 H 0.94347 0.44347 0.50000 1.00000
  H8 H 0.34698 0.84698 0.50000 1.00000
  H9 H 0.75000 0.25000 0.50000 1.00000
  H10 H 0.15302 0.65302 0.50000 1.00000
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