material

Rb2O
ID:

mp-1394
DOI:

10.17188/1189829

Tags: Rubidium oxide Dirubidium oxide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-1.135 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.003 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.82 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Rb2O
Band Gap
1.324 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 77676 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
InP (mp-20351) <1 1 1> <1 1 1> 0.000 245.8
InP (mp-20351) <1 1 0> <1 1 0> 0.000 200.7
CdS (mp-672) <0 0 1> <1 1 1> 0.001 245.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.004 236.5
Cu (mp-30) <1 0 0> <1 0 0> 0.005 236.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.005 189.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.010 331.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.011 331.1
CdS (mp-672) <1 1 0> <1 1 0> 0.013 200.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.015 283.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.018 245.8
C (mp-66) <1 1 0> <1 1 0> 0.019 200.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.026 189.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.032 189.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.033 236.5
Si (mp-149) <1 0 0> <1 0 0> 0.036 236.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.037 133.8
Mg (mp-153) <0 0 1> <1 0 0> 0.038 236.5
Al (mp-134) <1 1 1> <1 0 0> 0.039 141.9
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.040 163.8
Cu (mp-30) <1 1 0> <1 1 0> 0.042 200.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.050 236.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.050 94.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.050 236.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.051 245.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.055 200.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.062 189.2
GaN (mp-804) <1 1 0> <1 1 0> 0.069 267.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.075 267.5
Au (mp-81) <1 1 0> <1 1 0> 0.078 200.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.091 267.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.092 200.7
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.099 236.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.100 200.7
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.101 163.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.106 189.2
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.114 163.8
BN (mp-984) <1 0 0> <1 0 0> 0.120 236.5
Ag (mp-124) <1 1 0> <1 1 0> 0.125 200.7
LiF (mp-1138) <1 1 1> <1 0 0> 0.126 141.9
Ni (mp-23) <1 0 0> <1 1 1> 0.127 245.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.129 189.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.133 189.2
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.140 267.5
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.141 163.8
Mg (mp-153) <1 1 1> <1 0 0> 0.147 236.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.151 200.7
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.152 163.8
BN (mp-984) <0 0 1> <1 0 0> 0.153 331.1
Mg (mp-153) <1 1 0> <1 1 0> 0.159 267.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
55 7 7 0 0 0
7 55 7 0 0 0
7 7 55 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
18.5 -2.0 -2.0 -0.0 0.0 0.0
-2.0 18.5 -2.0 -0.0 -0.0 -0.0
-2.0 -2.0 18.5 0.0 -0.0 -0.0
-0.0 -0.0 0.0 352.8 -0.0 -0.0
0.0 -0.0 -0.0 -0.0 352.8 0.0
0.0 -0.0 -0.0 -0.0 0.0 352.8
Shear Modulus GV
11 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
23 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
8.06
Poisson's Ratio
0.34

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.49 0.00 -0.00
0.00 3.49 -0.00
-0.00 -0.00 3.49
Dielectric Tensor εij (total)
14.11 0.00 -0.00
0.00 14.11 -0.00
-0.00 -0.00 14.11
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.49
Polycrystalline dielectric constant εpoly
(total)
14.11
Refractive Index n
1.87
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiZnAs (mp-9124) 0.0000 0.000 3
NbCoSb (mp-31460) 0.0000 0.021 3
LiAlGe (mp-5920) 0.0000 0.000 3
LuSbPt (mp-10194) 0.0000 0.000 3
LiPrSn (mp-12718) 0.0000 0.161 3
HgF2 (mp-8177) 0.0000 0.000 2
NdH2 (mp-24096) 0.0000 0.000 2
SnO2 (mp-12979) 0.0000 0.246 2
Si2Ru (mp-12874) 0.0000 0.289 2
Rb2Se (mp-11327) 0.0000 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Rb_sv O
Final Energy/Atom
-3.2040 eV
Corrected Energy
-10.3143 eV
-10.3143 eV = -9.6120 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 180572
  • 77906
  • 77676
Submitted by
User remarks:
  • Dirubidium oxide

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)