Navigation

HEAS Data Platform · Materials Science Database

Rb3Au2I

Alexandria ALEX

Alex-ID: agm005652600 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb3Au2I
Alex-ID
agm005652600
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
285.43
ų
Cell a
5.1309
Å
Cell b
5.1309
Å
Cell c
11.4329
Å
α angle
102.96
°
β angle
102.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Au2I
Rb
3.00 · 50.0%
Au
2.00 · 33.3%
I
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.6678
eV/atom
Corrected total energy
-15.0143
eV
Raw total energy
-15.0143
eV

Electronic Structure

Indirect band gap
2.7894
eV
Direct band gap
2.8124
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

RbAu RbI

Computed at

2023-08-29 20:23:22.449768

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: agm005652600).

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 agm005652600
data_agm005652600
_cell_length_a     5.13089
_cell_length_b     5.13091
_cell_length_c     11.43292
_cell_angle_alpha  102.96437
_cell_angle_beta   102.96501
_cell_angle_gamma  89.99978
_cell_volume       285.43358
_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 0.93397 0.93621 0.87398 1.00000
  Rb2 Rb 0.26418 0.26525 0.53352 1.00000
  Rb3 Rb 0.60461 0.60567 0.21440 1.00000
  Au1 Au 0.10130 0.10239 0.20786 1.00000
  Au2 Au 0.76733 0.76841 0.54003 1.00000
  I1 I 0.43396 0.43620 0.87397 1.00000
Get direct link