导航

HEAS Data Platform · 材料科学计算数据库

SrH6Pt

Alexandria ALEX

Alex-ID: agm076110299 · 空间群: C2 (#5)

基础信息

化学式
SrH6Pt
Alex-ID
agm076110299
元素数
3
位点数
8
空间群
C2 (#5)
晶系
monoclinic
体积
97.90
ų
晶胞参数 a
5.1066
Å
晶胞参数 b
5.9458
Å
晶胞参数 c
5.0311
Å
α 角
54.69
°
β 角
61.06
°
γ 角
53.51
°

组成

元素组成(原子分数)
组成信息
化学式
SrH6Pt
Sr
1.00 · 12.5%
H
6.00 · 75.0%
Pt
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.2151
eV/atom
形成能
-0.3152
eV/atom
校正后总能量
-29.7374
eV
原始总能量
-29.7374
eV

电子结构

间接带隙
1.3596
eV
直接带隙
1.5676
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_46_spg2

分解产物

SrH6Pt

计算时间

2025-06-26 23:18:24

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: agm076110299).

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 agm076110299
data_agm076110299
_cell_length_a     5.10659
_cell_length_b     5.94579
_cell_length_c     5.03109
_cell_angle_alpha  54.69274
_cell_angle_beta   61.05818
_cell_angle_gamma  53.50703
_cell_volume       97.90303
_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 0.26380 0.23634 0.26347 1.00000
  H1 H 0.22136 0.35525 0.70643 1.00000
  H2 H 0.39980 0.69953 0.97569 1.00000
  H3 H 0.40348 0.68958 0.81542 1.00000
  H4 H 0.81559 0.09136 0.40387 1.00000
  H5 H 0.70656 0.71669 0.22150 1.00000
  H6 H 0.97594 0.92479 0.40016 1.00000
  Pt1 Pt 0.46347 0.53646 0.46347 1.00000
获取直接链接