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RbInReH6

Alexandria ALEX

Alex-ID: agm007661444 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
RbInReH6
Alex-ID
agm007661444
元素数
4
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
121.40
ų
晶胞参数 a
4.9361
Å
晶胞参数 b
4.9373
Å
晶胞参数 c
5.7498
Å
α 角
87.58
°
β 角
90.27
°
γ 角
119.85
°

组成

元素组成（原子分数）
组成信息
化学式
RbInReH6
Rb
1.00 · 11.1%
In
1.00 · 11.1%
Re
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1348
eV/atom
形成能
-0.1209
eV/atom
校正后总能量
-36.7123
eV
原始总能量
-36.7123
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
0.8145
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_101_spg1

分解产物

InReH8 Rb2ReH9 In Re8H

计算时间

2024-12-10 22:50:18

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: agm007661444).

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 agm007661444
data_agm007661444
_cell_length_a     4.93607
_cell_length_b     4.93726
_cell_length_c     5.74983
_cell_angle_alpha  87.57946
_cell_angle_beta   90.27177
_cell_angle_gamma  119.85199
_cell_volume       121.40448
_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
  Rb1 Rb 0.00560 0.00982 0.96718 1.00000
  In1 In 0.70377 0.40845 0.44609 1.00000
  Re1 Re 0.33238 0.66623 0.48743 1.00000
  H1 H 0.47982 0.56731 0.72167 1.00000
  H2 H 0.13537 0.27270 0.50703 1.00000
  H3 H 0.49216 0.97861 0.27351 1.00000
  H4 H 0.26254 0.53405 0.21129 1.00000
  H5 H 0.49851 0.99096 0.66407 1.00000
  H6 H 0.08990 0.57169 0.72183 1.00000
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