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Sr(H3Pt)2

Alexandria ALEX

Alex-ID: agm098099533 · 空间群: Cm (#8)

基础信息

化学式
Sr(H3Pt)2
Alex-ID
agm098099533
元素数
3
位点数
18
空间群
Cm (#8)
晶系
monoclinic
体积
229.00
ų
晶胞参数 a
3.9052
Å
晶胞参数 b
6.3364
Å
晶胞参数 c
9.2769
Å
α 角
93.97
°
β 角
90.00
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Sr(H3Pt)2
Sr
2.00 · 11.1%
H
12.00 · 66.7%
Pt
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.2242
eV/atom
形成能
-0.2472
eV/atom
校正后总能量
-71.0569
eV
原始总能量
-71.0569
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0378
eV
费米能级态密度
5.1043
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_6388_spg8

分解产物

SrH6Pt Pt

计算时间

2025-04-28 22:45:00

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: agm098099533).

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 agm098099533
data_agm098099533
_cell_length_a     3.90517
_cell_length_b     6.33641
_cell_length_c     9.27687
_cell_angle_alpha  93.96752
_cell_angle_beta   89.99918
_cell_angle_gamma  89.99375
_cell_volume       229.00356
_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 0.32729 0.96367 1.00000
  Sr2 Sr 0.50000 0.82952 0.46384 1.00000
  H1 H 0.99997 0.43071 0.24141 1.00000
  H2 H 1.00000 0.62272 0.78767 1.00000
  H3 H 0.00001 0.87734 0.28957 1.00000
  H4 H 0.99998 0.14610 0.67817 1.00000
  H5 H 0.49997 0.92783 0.74203 1.00000
  H6 H 0.50000 0.12564 0.28806 1.00000
  H7 H 0.50001 0.37424 0.78899 1.00000
  H8 H 0.49998 0.64856 0.17777 1.00000
  H9 H 0.00002 0.55300 0.54796 1.00000
  H10 H 0.00005 0.50021 0.47008 1.00000
  H11 H 0.50002 0.05047 0.04877 1.00000
  H12 H 0.50004 0.99756 0.97100 1.00000
  Pt1 Pt 0.99999 0.13143 0.28541 1.00000
  Pt2 Pt 0.00001 0.91318 0.73539 1.00000
  Pt3 Pt 0.49997 0.62843 0.78512 1.00000
  Pt4 Pt 0.49999 0.41576 0.23511 1.00000
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