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Rb(Ga3I4)2

Alexandria ALEX

Alex-ID: agm071740964 · Space group: R-3 (#148)

Basic Information

Formula
Rb(Ga3I4)2
Alex-ID
agm071740964
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
611.65
ų
Cell a
8.5444
Å
Cell b
8.5444
Å
Cell c
8.5444
Å
α angle
96.29
°
β angle
96.29
°
γ angle
96.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Ga3I4)2
Rb
1.00 · 6.7%
Ga
6.00 · 40.0%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.4562
eV/atom
Corrected total energy
-38.3876
eV
Raw total energy
-38.3876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_360_spg148

Decomposition

Ga2I3 RbGaI3 Ga

Computed at

2024-10-06 05:48:14.320340

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: agm071740964).

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 agm071740964
data_agm071740964
_cell_length_a     8.54441
_cell_length_b     8.54441
_cell_length_c     8.54441
_cell_angle_alpha  96.28567
_cell_angle_beta   96.28567
_cell_angle_gamma  96.28567
_cell_volume       611.64791
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.69168 0.64391 0.35349 1.00000
  Ga2 Ga 0.64391 0.35349 0.69168 1.00000
  Ga3 Ga 0.35349 0.69168 0.64391 1.00000
  Ga4 Ga 0.30832 0.35609 0.64651 1.00000
  Ga5 Ga 0.35609 0.64651 0.30832 1.00000
  Ga6 Ga 0.64651 0.30832 0.35609 1.00000
  I1 I 0.70350 0.70350 0.70350 1.00000
  I2 I 0.29650 0.29650 0.29650 1.00000
  I3 I 0.28215 0.65184 0.98308 1.00000
  I4 I 0.65184 0.98308 0.28215 1.00000
  I5 I 0.98308 0.28215 0.65184 1.00000
  I6 I 0.71785 0.34816 0.01692 1.00000
  I7 I 0.34816 0.01692 0.71785 1.00000
  I8 I 0.01692 0.71785 0.34816 1.00000
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