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Rb2InAs2

Alexandria ALEX

Alex-ID: agm005924945 · Space group: C2/m (#12)

Basic Information

Formula
Rb2InAs2
Alex-ID
agm005924945
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.01
ų
Cell a
4.7485
Å
Cell b
7.7895
Å
Cell c
10.1589
Å
α angle
92.83
°
β angle
76.48
°
γ angle
72.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2InAs2
Rb
4.00 · 40.0%
In
2.00 · 20.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.3590
eV/atom
Corrected total energy
-31.5981
eV
Raw total energy
-31.5981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
2.9225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1402_spg12

Decomposition

Rb3InAs2 Rb3In3As4 RbAs

Computed at

2023-08-03 09:58:23.079272

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: agm005924945).

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 agm005924945
data_agm005924945
_cell_length_a     4.74846
_cell_length_b     7.78952
_cell_length_c     10.15888
_cell_angle_alpha  92.82647
_cell_angle_beta   76.48442
_cell_angle_gamma  72.25400
_cell_volume       345.00747
_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 0.65499 0.35936 0.33066 1.00000
  Rb2 Rb 0.91844 0.24938 0.91374 1.00000
  Rb3 Rb 0.34501 0.64064 0.66934 1.00000
  Rb4 Rb 0.08156 0.75062 0.08626 1.00000
  In1 In 0.65589 0.04593 0.64228 1.00000
  In2 In 0.34411 0.95407 0.35772 1.00000
  As1 As 0.09888 0.22681 0.57544 1.00000
  As2 As 0.60966 0.89332 0.88736 1.00000
  As3 As 0.90112 0.77319 0.42456 1.00000
  As4 As 0.39034 0.10668 0.11264 1.00000
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