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Sr2MgH6

Alexandria ALEX

Alex-ID: agm007296191 · 空间群: P2_1/c (#14)

基础信息

化学式
Sr2MgH6
Alex-ID
agm007296191
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
253.25
ų
晶胞参数 a
6.5708
Å
晶胞参数 b
5.1052
Å
晶胞参数 c
8.7216
Å
α 角
59.95
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2MgH6
Sr
4.00 · 22.2%
Mg
2.00 · 11.1%
H
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0350
eV/atom
形成能
-0.4967
eV/atom
校正后总能量
-57.7653
eV
原始总能量
-57.7653
eV

电子结构

间接带隙
3.2700
eV
直接带隙
3.3878
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_7_spg14

分解产物

SrMgH4 SrH2

计算时间

2024-05-14 00:32:53.798398

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: agm007296191).

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 agm007296191
data_agm007296191
_cell_length_a     6.57079
_cell_length_b     5.10521
_cell_length_c     8.72165
_cell_angle_alpha  59.94993
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.24517
_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 0.60146 0.21045 0.23503 1.00000
  Sr2 Sr 0.10146 0.78955 0.26497 1.00000
  Sr3 Sr 0.89854 0.21045 0.73503 1.00000
  Sr4 Sr 0.39854 0.78955 0.76497 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  H1 H 0.04014 0.65704 0.75069 1.00000
  H2 H 0.27732 0.30467 0.05543 1.00000
  H3 H 0.35927 0.85951 0.45723 1.00000
  H4 H 0.85927 0.14049 0.04277 1.00000
  H5 H 0.77732 0.69533 0.44457 1.00000
  H6 H 0.54014 0.34296 0.74931 1.00000
  H7 H 0.95986 0.34296 0.24931 1.00000
  H8 H 0.72268 0.69533 0.94457 1.00000
  H9 H 0.64073 0.14049 0.54277 1.00000
  H10 H 0.14073 0.85951 0.95723 1.00000
  H11 H 0.22268 0.30467 0.55543 1.00000
  H12 H 0.45986 0.65704 0.25069 1.00000
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