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RbInH4

Alexandria ALEX

Alex-ID: agm002216005 · 空间群: P4_2/nmc (#137)

基础信息

化学式
RbInH4
Alex-ID
agm002216005
元素数
3
位点数
12
空间群
P4_2/nmc (#137)
晶系
tetragonal
体积
226.29
ų
晶胞参数 a
5.4851
Å
晶胞参数 b
5.4852
Å
晶胞参数 c
7.5211
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
RbInH4
H
8.00 · 66.7%
Rb
2.00 · 16.7%
In
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0227
eV/atom
形成能
-0.1222
eV/atom
校正后总能量
-34.8584
eV
原始总能量
-34.8584
eV

电子结构

间接带隙
4.0331
eV
直接带隙
4.0931
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_0_spg137

分解产物

RbInH2 RbH7 In

计算时间

2018-07-19 06:05:19

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: agm002216005).

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 agm002216005
data_agm002216005
_cell_length_a     5.48511
_cell_length_b     5.48517
_cell_length_c     7.52113
_cell_angle_alpha  90.00153
_cell_angle_beta   90.00192
_cell_angle_gamma  89.99963
_cell_volume       226.28641
_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
  H1 H 0.75001 0.98612 0.11284 1.00000
  H2 H 0.75001 0.51385 0.11285 1.00000
  H3 H 0.48615 0.24999 0.38716 1.00000
  H4 H 0.01388 0.24999 0.38717 1.00000
  H5 H 0.98612 0.75000 0.61284 1.00000
  H6 H 0.51385 0.75000 0.61285 1.00000
  H7 H 0.24999 0.48615 0.88715 1.00000
  H8 H 0.24999 0.01387 0.88716 1.00000
  Rb1 Rb 0.25001 0.74999 0.25000 1.00000
  Rb2 Rb 0.74999 0.25001 0.75000 1.00000
  In1 In 0.75001 0.24999 0.25001 1.00000
  In2 In 0.24998 0.75001 0.75000 1.00000
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