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Sr2HRhAu

Alexandria ALEX

Alex-ID: agm007638482 · 空间群: P2_1/m (#11)

基础信息

化学式
Sr2HRhAu
Alex-ID
agm007638482
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
235.09
ų
晶胞参数 a
4.3781
Å
晶胞参数 b
6.4554
Å
晶胞参数 c
8.7788
Å
α 角
71.36
°
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
Sr2HRhAu
Sr
4.00 · 40.0%
H
2.00 · 20.0%
Rh
2.00 · 20.0%
Au
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0421
eV/atom
形成能
-0.5516
eV/atom
校正后总能量
-40.0113
eV
原始总能量
-40.0113
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.7639
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1539_spg11

分解产物

Sr2H2Rh Sr2H4Rh SrRh2 SrAu

计算时间

2024-03-06 05:03:06.144279

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: agm007638482).

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 agm007638482
data_agm007638482
_cell_length_a     4.37809
_cell_length_b     6.45538
_cell_length_c     8.77883
_cell_angle_alpha  71.35887
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.09350
_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 0.25000 0.28138 0.90382 1.00000
  Sr2 Sr 0.25000 0.25423 0.45446 1.00000
  Sr3 Sr 0.75000 0.71862 0.09618 1.00000
  Sr4 Sr 0.75000 0.74577 0.54554 1.00000
  H1 H 0.75000 0.34859 0.60183 1.00000
  H2 H 0.25000 0.65141 0.39817 1.00000
  Rh1 Rh 0.75000 0.09348 0.72472 1.00000
  Rh2 Rh 0.25000 0.90652 0.27528 1.00000
  Au1 Au 0.75000 0.17696 0.19597 1.00000
  Au2 Au 0.25000 0.82304 0.80403 1.00000
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