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Rb4InAs2

Alexandria ALEX

Alex-ID: agm096437564 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Rb4InAs2
Alex-ID
agm096437564
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
276.89
ų
Cell a
4.2267
Å
Cell b
6.9186
Å
Cell c
9.9900
Å
α angle
84.76
°
β angle
89.96
°
γ angle
107.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4InAs2
Rb
4.00 · 57.1%
In
1.00 · 14.3%
As
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-0.2217
eV/atom
Corrected total energy
-17.4910
eV
Raw total energy
-17.4910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2900_spg2

Decomposition

Rb3InAs2 Rb

Computed at

2025-04-10 14:18:25

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: agm096437564).

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 agm096437564
data_agm096437564
_cell_length_a     4.22670
_cell_length_b     6.91862
_cell_length_c     9.99001
_cell_angle_alpha  84.75632
_cell_angle_beta   89.96198
_cell_angle_gamma  107.77995
_cell_volume       276.89368
_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 0.52973 0.41671 0.19556 1.00000
  Rb2 Rb 0.37494 0.10736 0.65283 1.00000
  Rb3 Rb 0.76575 0.88722 0.35645 1.00000
  Rb4 Rb 0.60012 0.55882 0.80478 1.00000
  In1 In 0.26750 0.89210 0.02870 1.00000
  As1 As 0.89016 0.13732 0.96289 1.00000
  As2 As 0.07180 0.50047 0.49878 1.00000
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