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SrZn(H2Rh)4

Alexandria ALEX

Alex-ID: agm007014751 · 空间群: C2/m (#12)

基础信息

化学式
SrZn(H2Rh)4
Alex-ID
agm007014751
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
136.72
ų
晶胞参数 a
5.6666
Å
晶胞参数 b
5.1396
Å
晶胞参数 c
6.7769
Å
α 角
126.03
°
β 角
114.65
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
SrZn(H2Rh)4
Sr
1.00 · 7.1%
Zn
1.00 · 7.1%
H
8.00 · 57.1%
Rh
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0769
eV/atom
形成能
-0.2635
eV/atom
校正后总能量
-61.9804
eV
原始总能量
-61.9804
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0907
eV
费米能级态密度
3.2098
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D8_415_spg12

分解产物

Zn(HRh)2 Sr3(H6Rh)2 Rh H8Rh3

计算时间

2024-03-16 08:12:18.759304

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: agm007014751).

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 agm007014751
data_agm007014751
_cell_length_a     5.66665
_cell_length_b     5.13962
_cell_length_c     6.77694
_cell_angle_alpha  126.03330
_cell_angle_beta   114.64981
_cell_angle_gamma  90.02079
_cell_volume       136.72064
_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 0.60611 0.50012 0.96435 1.00000
  Zn1 Zn 0.10528 1.00000 0.96433 1.00000
  H1 H 0.64797 0.92418 0.57912 1.00000
  H2 H 0.46669 0.67848 0.68452 1.00000
  H3 H 0.96899 0.51123 0.68156 1.00000
  H4 H 0.56666 0.07711 0.35185 1.00000
  H5 H 0.03328 0.07589 0.34995 1.00000
  H6 H 0.74680 0.32129 0.24385 1.00000
  H7 H 0.25258 0.48870 0.24659 1.00000
  H8 H 0.17907 0.92298 0.57671 1.00000
  Rh1 Rh 0.60701 0.50025 0.46462 1.00000
  Rh2 Rh 0.10658 0.49961 0.46378 1.00000
  Rh3 Rh 0.28462 0.87698 0.32054 1.00000
  Rh4 Rh 0.92837 0.12320 0.60821 1.00000
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