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RbCrH6

Alexandria ALEX

Alex-ID: agm079874671 · 空间群: P1 (#1)

基础信息

化学式
RbCrH6
Alex-ID
agm079874671
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
100.42
ų
晶胞参数 a
4.9785
Å
晶胞参数 b
4.8131
Å
晶胞参数 c
6.1733
Å
α 角
95.57
°
β 角
85.50
°
γ 角
136.99
°

组成

元素组成(原子分数)
组成信息
化学式
RbCrH6
Rb
1.00 · 12.5%
Cr
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1595
eV/atom
形成能
0.0131
eV/atom
校正后总能量
-29.9242
eV
原始总能量
-29.9242
eV

电子结构

间接带隙
0.8229
eV
直接带隙
0.9343
eV
费米能级态密度
-0.0826
总磁矩
2.9999
μB

其他信息

原型 ID

ABC6_36_spg2

分解产物

Rb3CrH8 RbH7 CrH

计算时间

2025-06-26 15:59:18

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: agm079874671).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm079874671
data_agm079874671
_cell_length_a     4.97848
_cell_length_b     4.81310
_cell_length_c     6.17330
_cell_angle_alpha  95.56836
_cell_angle_beta   85.50132
_cell_angle_gamma  136.98963
_cell_volume       100.42124
_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 0.94171 0.57304 0.53694 1.00000
  Cr1 Cr 0.61732 0.84738 0.02107 1.00000
  H1 H 0.10567 0.36360 0.03466 1.00000
  H2 H 0.77534 0.64596 0.96750 1.00000
  H3 H 0.51457 0.16871 0.05390 1.00000
  H4 H 0.59471 0.86466 0.74769 1.00000
  H5 H 0.63209 0.84166 0.29785 1.00000
  H6 H 0.31859 0.94499 0.09037 1.00000
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