material

Rb2O

ID:

mp-753746

DOI:

10.17188/1289120


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
Non-magnetic
Formation Energy / Atom
-1.152 eV

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

Energy Above Hull / Atom
0.000 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
3.23 g/cm3

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

Decomposes To
Stable
Band Gap
0.453 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 210.6
Au (mp-81) <1 1 1> <0 0 1> 0.000 210.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.001 210.6
Al (mp-134) <1 1 1> <0 0 1> 0.002 113.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.003 210.6
Mg (mp-153) <0 0 1> <0 0 1> 0.007 113.4
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.008 259.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.009 113.4
SiC (mp-11714) <1 0 1> <1 0 0> 0.009 231.2
BN (mp-984) <1 1 1> <1 0 1> 0.010 236.2
Ni (mp-23) <1 0 0> <0 0 1> 0.011 259.2
Ni (mp-23) <1 1 0> <1 0 0> 0.012 154.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.014 210.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.014 194.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.015 307.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.015 210.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.017 64.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.018 308.2
Ge (mp-32) <1 0 0> <1 0 0> 0.018 308.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.019 307.8
GaN (mp-804) <1 0 0> <0 0 1> 0.019 340.2
LiF (mp-1138) <1 1 0> <1 0 1> 0.020 315.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.021 307.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.021 154.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.024 64.8
BN (mp-984) <0 0 1> <0 0 1> 0.025 16.2
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.028 275.4
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.028 154.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.028 194.4
C (mp-48) <1 1 0> <1 0 0> 0.028 231.2
Ni (mp-23) <1 1 1> <0 0 1> 0.028 64.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.029 194.4
C (mp-48) <1 1 1> <1 0 1> 0.030 236.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.032 275.4
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.032 194.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.033 77.1
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.033 259.2
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.035 133.5
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.036 259.2
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.037 243.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.038 210.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.041 210.6
KCl (mp-23193) <1 1 0> <1 0 0> 0.041 231.2
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.042 259.2
TePb (mp-19717) <1 0 0> <0 0 1> 0.042 340.2
Si (mp-149) <1 1 1> <0 0 1> 0.042 210.6
LaF3 (mp-905) <1 0 0> <0 0 1> 0.042 162.0
BN (mp-984) <1 0 1> <0 0 1> 0.045 178.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.045 210.6
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.049 275.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
26 7 3 -1 0 0
7 26 3 1 0 0
3 3 2 0 0 0
-1 1 0 2 0 0
0 -0 0 0 2 -1
0 0 0 0 -1 9
Compliance Tensor Sij (10-12Pa-1)
51.1 -4.1 -79.6 19.2 0 0
-4.1 51.1 -79.6 -19.2 0 0
-79.6 -79.6 778.4 0 0 0
19.2 -19.2 0 541.1 0 0
0 0 0 0 541.1 38.4
0 0 0 0 38.4 110.3
Shear Modulus GV
5 GPa
Bulk Modulus KV
9 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
12.52
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.32 0.00 0.00
0.00 4.32 -0.00
0.00 -0.00 4.00
Dielectric Tensor εij (total)
10.91 -0.02 -0.00
-0.02 10.89 -0.00
-0.00 -0.00 5.37
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.21
Polycrystalline dielectric constant εpoly
(total)
9.06
Refractive Index n
2.05
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Rb_sv O
Final Energy/Atom
-3.2069 eV
Corrected Energy
-10.3231 eV
-10.3231 eV = -9.6208 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)