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
-1.150 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 ↑ ↓

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%)

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 -79.7 19.2 -0.0 -0.0
-4.1 51.1 -79.7 -19.2 -0.0 -0.0
-79.7 -79.7 779.1 0.0 0.0 0.0
19.2 -19.2 -0.0 541.1 -0.0 -0.0
0.0 -0.0 0.0 -0.0 541.1 38.4
-0.0 -0.0 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
12.53
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiMn2O6 (mp-775831) 0.4376 0.085 3
Mn2FeO6 (mp-775033) 0.4301 0.097 3
Mn2CrO6 (mp-775006) 0.4499 0.075 3
CrSbO4 (mp-771809) 0.3458 0.117 3
Ca3SiBr2 (mp-570032) 0.3265 0.193 3
LiFe5(OF2)4 (mp-782691) 0.6429 0.068 4
CaNiWO6 (mvc-14986) 0.6164 0.292 4
Mn3Cr3(WO8)2 (mp-778921) 0.6573 0.084 4
LiV(OF)2 (mp-764229) 0.6289 0.027 4
Mn3V2Cr3O16 (mp-773144) 0.6694 0.078 4
SnO2 (mvc-9648) 0.2041 0.157 2
PtO2 (mp-7868) 0.2261 0.006 2
MoO2 (mp-25571) 0.2279 0.260 2
WO2 (mvc-11458) 0.1545 0.277 2
WO2 (mp-25648) 0.2067 0.277 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
-3.2069 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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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)