Navigation

HEAS Data Platform · Materials Science Database

Rb5Au(IO)2

Alexandria ALEX

Alex-ID: agm032244512 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Rb5Au(IO)2
Alex-ID
agm032244512
Elements
4
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
667.97
ų
Cell a
5.8867
Å
Cell b
7.6735
Å
Cell c
14.7875
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Au(IO)2
Rb
10.00 · 50.0%
Au
2.00 · 10.0%
I
4.00 · 20.0%
O
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3474
eV/atom
Corrected total energy
-69.2110
eV
Raw total energy
-66.4018
eV

Electronic Structure

Indirect band gap
1.4992
eV
Direct band gap
1.4996
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D5_19_spg55

Decomposition

Rb3AuO2 RbI

Computed at

2024-12-22 22:21:32

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: agm032244512).

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 agm032244512
data_agm032244512
_cell_length_a     5.88669
_cell_length_b     7.67347
_cell_length_c     14.78748
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       667.97015
_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 0.83469 0.59915 1.00000
  Rb2 Rb 0.00000 0.66531 0.09915 1.00000
  Rb3 Rb 0.50000 0.11157 0.73610 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Rb5 Rb 0.00000 0.16531 0.40085 1.00000
  Rb6 Rb 0.00000 0.33469 0.90085 1.00000
  Rb7 Rb 0.50000 0.38843 0.23610 1.00000
  Rb8 Rb 0.50000 0.88843 0.26390 1.00000
  Rb9 Rb 0.50000 0.61157 0.76390 1.00000
  Rb10 Rb 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  I1 I 0.00000 0.14086 0.14720 1.00000
  I2 I 0.00000 0.85914 0.85280 1.00000
  I3 I 0.00000 0.64086 0.35280 1.00000
  I4 I 0.00000 0.35914 0.64720 1.00000
  O1 O 0.50000 0.17096 0.39287 1.00000
  O2 O 0.50000 0.32904 0.89287 1.00000
  O3 O 0.50000 0.67096 0.10713 1.00000
  O4 O 0.50000 0.82904 0.60713 1.00000
Get direct link