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RbH3C

Alexandria ALEX

Alex-ID: agm071180038 · 空间群: P4_332 (#212)

基础信息

化学式
RbH3C
Alex-ID
agm071180038
元素数
3
位点数
20
空间群
P4_332 (#212)
晶系
cubic
体积
995.36
ų
晶胞参数 a
9.9845
Å
晶胞参数 b
9.9845
Å
晶胞参数 c
9.9845
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbH3C
Rb
4.00 · 20.0%
H
12.00 · 60.0%
C
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.3984
eV/atom
形成能
0.1139
eV/atom
校正后总能量
-77.3646
eV
原始总能量
-77.3646
eV

电子结构

间接带隙
0.4542
eV
直接带隙
0.4542
eV
费米能级态密度
-0.5119
总磁矩
0.1266
μB

其他信息

原型 ID

ABC3_10380_spg212

分解产物

H4C RbH RbC8

计算时间

2024-10-21 18:58:13.283023

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: agm071180038).

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 agm071180038
data_agm071180038
_cell_length_a     9.98451
_cell_length_b     9.98451
_cell_length_c     9.98451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       995.35956
_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 0.12500 0.12500 0.12500 1.00000
  Rb2 Rb 0.37500 0.87500 0.62500 1.00000
  Rb3 Rb 0.87500 0.62500 0.37500 1.00000
  Rb4 Rb 0.62500 0.37500 0.87500 1.00000
  H1 H 0.12500 0.95121 0.29879 1.00000
  H2 H 0.37500 0.04879 0.79879 1.00000
  H3 H 0.87500 0.45121 0.20121 1.00000
  H4 H 0.62500 0.54879 0.70121 1.00000
  H5 H 0.29879 0.12500 0.95121 1.00000
  H6 H 0.79879 0.37500 0.04879 1.00000
  H7 H 0.20121 0.87500 0.45121 1.00000
  H8 H 0.70121 0.62500 0.54879 1.00000
  H9 H 0.95121 0.29879 0.12500 1.00000
  H10 H 0.04879 0.79879 0.37500 1.00000
  H11 H 0.45121 0.20121 0.87500 1.00000
  H12 H 0.54879 0.70121 0.62500 1.00000
  C1 C 0.62500 0.62500 0.62500 1.00000
  C2 C 0.87500 0.37500 0.12500 1.00000
  C3 C 0.37500 0.12500 0.87500 1.00000
  C4 C 0.12500 0.87500 0.37500 1.00000
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