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RbInAs

Alexandria ALEX

Alex-ID: agm017455926 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbInAs
Alex-ID
agm017455926
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.94
ų
Cell a
4.4524
Å
Cell b
6.1655
Å
Cell c
8.1743
Å
α angle
80.48
°
β angle
89.82
°
γ angle
111.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbInAs
Rb
2.00 · 33.3%
In
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.4014
eV/atom
Corrected total energy
-19.1819
eV
Raw total energy
-19.1819
eV

Electronic Structure

Indirect band gap
0.4239
eV
Direct band gap
0.6276
eV
DOS at Fermi level
0.0168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_614_spg44

Decomposition

RbInAs

Computed at

2025-04-14 23:40:56

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: agm017455926).

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 agm017455926
data_agm017455926
_cell_length_a     4.45239
_cell_length_b     6.16553
_cell_length_c     8.17428
_cell_angle_alpha  80.47637
_cell_angle_beta   89.81658
_cell_angle_gamma  111.13122
_cell_volume       205.93894
_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 0.12136 0.23789 0.66969 1.00000
  Rb2 Rb 0.87864 0.76211 0.33031 1.00000
  In1 In 0.37844 0.75644 0.95471 1.00000
  In2 In 0.62156 0.24356 0.04529 1.00000
  As1 As 0.18083 0.36419 0.21420 1.00000
  As2 As 0.81917 0.63581 0.78580 1.00000
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