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SrH6PtAu2

Alexandria ALEX

Alex-ID: agm007909403 · 空间群: C2/m (#12)

基础信息

化学式
SrH6PtAu2
Alex-ID
agm007909403
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
122.14
ų
晶胞参数 a
5.8680
Å
晶胞参数 b
5.8680
Å
晶胞参数 c
4.9598
Å
α 角
99.31
°
β 角
99.31
°
γ 角
46.60
°

组成

元素组成(原子分数)
组成信息
化学式
SrH6PtAu2
Sr
1.00 · 10.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%
Au
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2044
eV/atom
形成能
-0.2198
eV/atom
校正后总能量
-35.9690
eV
原始总能量
-35.9690
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0903
eV
费米能级态密度
1.7729
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_236_spg2

分解产物

SrH6Pt Au

计算时间

2024-08-26 07:01:05.720564

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: agm007909403).

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 agm007909403
data_agm007909403
_cell_length_a     5.86796
_cell_length_b     5.86796
_cell_length_c     4.95980
_cell_angle_alpha  99.30719
_cell_angle_beta   99.30719
_cell_angle_gamma  46.59677
_cell_volume       122.13960
_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 0.45380 0.54620 0.00000 1.00000
  H1 H 0.31194 0.90751 0.65127 1.00000
  H2 H 0.59564 0.18487 0.34860 1.00000
  H3 H 0.09249 0.68806 0.34873 1.00000
  H4 H 0.02982 0.12225 0.22024 1.00000
  H5 H 0.87775 0.97018 0.77976 1.00000
  H6 H 0.81513 0.40436 0.65140 1.00000
  Pt1 Pt 0.95384 0.04616 0.50000 1.00000
  Au1 Au 0.20343 0.29539 0.21917 1.00000
  Au2 Au 0.70461 0.79657 0.78083 1.00000
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