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K2ReH7

Alexandria ALEX

Alex-ID: agm007298949 · 空间群: Imma (#74)

基础信息

化学式
K2ReH7
Alex-ID
agm007298949
元素数
3
位点数
20
空间群
Imma (#74)
晶系
orthorhombic
体积
209.32
ų
晶胞参数 a
6.8600
Å
晶胞参数 b
6.8600
Å
晶胞参数 c
6.8600
Å
α 角
128.02
°
β 角
121.11
°
γ 角
82.37
°

组成

元素组成(原子分数)
组成信息
化学式
K2ReH7
K
4.00 · 20.0%
Re
2.00 · 10.0%
H
14.00 · 70.0%

能量与稳定性

凸包上方能量
0.1539
eV/atom
形成能
-0.1986
eV/atom
校正后总能量
-78.6326
eV
原始总能量
-78.6326
eV

电子结构

间接带隙
0.2830
eV
直接带隙
0.2932
eV
费米能级态密度
1.1185
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_11_spg15

分解产物

K3ReH8 K2ReH9 Re

计算时间

2024-02-09 12:09:32

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: agm007298949).

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 agm007298949
data_agm007298949
_cell_length_a     6.85997
_cell_length_b     6.85997
_cell_length_c     6.85997
_cell_angle_alpha  128.02498
_cell_angle_beta   121.11287
_cell_angle_gamma  82.37259
_cell_volume       209.31698
_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 0.67293 0.67293 0.50000 1.00000
  K2 K 0.17293 0.67293 0.00000 1.00000
  K3 K 0.82707 0.32707 0.00000 1.00000
  K4 K 0.32707 0.32707 0.50000 1.00000
  Re1 Re 0.25000 0.98762 0.73762 1.00000
  Re2 Re 0.75000 0.01238 0.26238 1.00000
  H1 H 0.09345 0.73216 0.63871 1.00000
  H2 H 0.59345 0.95474 0.36129 1.00000
  H3 H 0.49756 0.13754 0.13510 1.00000
  H4 H 0.35592 0.31677 0.96085 1.00000
  H5 H 0.25000 0.70073 0.45073 1.00000
  H6 H 0.99756 0.86246 0.36002 1.00000
  H7 H 0.14408 0.10493 0.96085 1.00000
  H8 H 0.85592 0.89507 0.03915 1.00000
  H9 H 0.00244 0.13754 0.63998 1.00000
  H10 H 0.75000 0.29927 0.54927 1.00000
  H11 H 0.64408 0.68323 0.03915 1.00000
  H12 H 0.50244 0.86246 0.86490 1.00000
  H13 H 0.40655 0.04526 0.63871 1.00000
  H14 H 0.90655 0.26784 0.36129 1.00000
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