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Rb2InSbH

Alexandria ALEX

Alex-ID: agm007197334 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Rb2InSbH
Alex-ID
agm007197334
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
356.96
ų
Cell a
5.6466
Å
Cell b
7.4989
Å
Cell c
8.8151
Å
α angle
73.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2InSbH
Rb
4.00 · 40.0%
In
2.00 · 20.0%
Sb
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.2482
eV/atom
Corrected total energy
-26.6154
eV
Raw total energy
-26.6154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

RbInH2 Rb3InSb2

Computed at

2024-03-16 19:08:45.274467

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007197334).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm007197334
data_agm007197334
_cell_length_a     5.64661
_cell_length_b     7.49894
_cell_length_c     8.81505
_cell_angle_alpha  73.00400
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.95905
_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 0.25000 0.38133 0.87306 1.00000
  Rb2 Rb 0.25000 0.24557 0.43008 1.00000
  Rb3 Rb 0.75000 0.61867 0.12694 1.00000
  Rb4 Rb 0.75000 0.75443 0.56992 1.00000
  In1 In 0.75000 0.06217 0.83849 1.00000
  In2 In 0.25000 0.93783 0.16151 1.00000
  Sb1 Sb 0.75000 0.09788 0.17858 1.00000
  Sb2 Sb 0.25000 0.90212 0.82142 1.00000
  H1 H 0.75000 0.32477 0.70893 1.00000
  H2 H 0.25000 0.67523 0.29107 1.00000
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