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KReH6

Alexandria ALEX

Alex-ID: agm079232425 · 空间群: Amm2 (#38)

基础信息

化学式
KReH6
Alex-ID
agm079232425
元素数
3
位点数
8
空间群
Amm2 (#38)
晶系
orthorhombic
体积
66.36
ų
晶胞参数 a
6.7607
Å
晶胞参数 b
3.3637
Å
晶胞参数 c
4.7290
Å
α 角
45.35
°
β 角
69.50
°
γ 角
60.15
°

组成

元素组成(原子分数)
组成信息
化学式
KReH6
K
1.00 · 12.5%
Re
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.2255
eV/atom
形成能
-0.0550
eV/atom
校正后总能量
-33.4284
eV
原始总能量
-33.4284
eV

电子结构

间接带隙
0.2000
eV
直接带隙
0.2179
eV
费米能级态密度
0.2322
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_34_spg2

分解产物

Re8H K2ReH9 H2

计算时间

2025-06-26 01:41:18

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: agm079232425).

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 agm079232425
data_agm079232425
_cell_length_a     6.76074
_cell_length_b     3.36370
_cell_length_c     4.72903
_cell_angle_alpha  45.34787
_cell_angle_beta   69.50252
_cell_angle_gamma  60.15320
_cell_volume       66.35735
_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
  K1 K 0.15627 0.27890 0.78238 1.00000
  Re1 Re 0.65628 0.69698 0.32330 1.00000
  H1 H 0.80541 0.13489 0.30156 1.00000
  H2 H 0.36277 0.10937 0.26387 1.00000
  H3 H 0.80503 0.13800 0.75808 1.00000
  H4 H 0.50730 0.43555 0.29893 1.00000
  H5 H 0.50711 0.43424 0.75801 1.00000
  H6 H 0.94983 0.52207 0.26385 1.00000
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