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RbInH2CO5

Alexandria ALEX

Alex-ID: agm007377550 · 空间群: Cmcm (#63)

基础信息

化学式
RbInH2CO5
Alex-ID
agm007377550
元素数
5
位点数
20
空间群
Cmcm (#63)
晶系
orthorhombic
体积
273.20
ų
晶胞参数 a
7.1257
Å
晶胞参数 b
7.1257
Å
晶胞参数 c
6.4779
Å
α 角
90.00
°
β 角
90.00
°
γ 角
123.84
°

组成

元素组成(原子分数)
组成信息
化学式
RbInH2CO5
Rb
2.00 · 10.0%
In
2.00 · 10.0%
H
4.00 · 20.0%
C
2.00 · 10.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0005
eV/atom
形成能
-1.8519
eV/atom
校正后总能量
-125.5006
eV
原始总能量
-118.4777
eV

电子结构

间接带隙
3.0802
eV
直接带隙
3.0802
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2E5_16_spg63

分解产物

InHO2 RbHCO3

计算时间

2024-11-01 20:34:11.702587

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: agm007377550).

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 agm007377550
data_agm007377550
_cell_length_a     7.12566
_cell_length_b     7.12566
_cell_length_c     6.47790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.83988
_cell_volume       273.19642
_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 0.83822 0.16178 0.25000 1.00000
  Rb2 Rb 0.16178 0.83822 0.75000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  H1 H 0.71789 0.88199 0.75000 1.00000
  H2 H 0.28211 0.11801 0.25000 1.00000
  H3 H 0.11801 0.28211 0.75000 1.00000
  H4 H 0.88199 0.71789 0.25000 1.00000
  C1 C 0.72306 0.27694 0.75000 1.00000
  C2 C 0.27694 0.72306 0.25000 1.00000
  O1 O 0.26788 0.30303 0.75000 1.00000
  O2 O 0.73212 0.69697 0.25000 1.00000
  O3 O 0.69697 0.73212 0.75000 1.00000
  O4 O 0.30303 0.26788 0.25000 1.00000
  O5 O 0.67247 0.32753 0.57331 1.00000
  O6 O 0.32753 0.67247 0.07331 1.00000
  O7 O 0.67247 0.32753 0.92669 1.00000
  O8 O 0.32753 0.67247 0.42669 1.00000
  O9 O 0.82539 0.17461 0.75000 1.00000
  O10 O 0.17461 0.82539 0.25000 1.00000
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